NP-MRD: Showing NP-Card for 2-bromophenol; methylphenyl carbinol (NP0225460)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 04:11:18 UTC

Updated at

2022-09-06 04:11:18 UTC

NP-MRD ID

NP0225460

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-bromophenol; methylphenyl carbinol

Description

1-Phenylethan-1-ol; 2-bromophenol belongs to the class of organic compounds known as o-bromophenols. These are bromophenols carrying a iodine at the C2 position of the benzene ring. 2-bromophenol; methylphenyl carbinol is found in Rhodomela confervoides. Based on a literature review very few articles have been published on 1-phenylethan-1-ol; 2-bromophenol.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062206112D          

 17 17  0  0  0  0            999 V2000
   -0.7145    1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    1.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291   -1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002    0.5156    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0225460

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=CC=C1Br.CC(O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O.C6H5BrO/c1-7(9)8-5-3-2-4-6-8;7-5-3-1-2-4-6(5)8/h2-7,9H,1H3;1-4,8H

> <INCHI_KEY>
VJMZWPDBDGBCMB-UHFFFAOYSA-N

> <FORMULA>
C14H15BrO2

> <MOLECULAR_WEIGHT>
295.176

> <EXACT_MASS>
294.025543

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
13.702386244728178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-phenylethan-1-ol; 2-bromophenol

> <JCHEM_LOGP>
1.6224710733333327

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.807494219723608

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8830020282928936

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
37.292699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
bromophenol; α-phenethyl alcohol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334   2.652   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.882   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334   2.652   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.000   0.342   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.428   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -1.968   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000  -2.738   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -1.968   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.428   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.521   2.503   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.521   0.963   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.855   0.192   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.855  -1.348   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.521  -2.118   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.187  -1.347   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.187   0.193   0.000  0.00  0.00           C+0
HETATM   17 Br   UNK     0       4.854   0.963   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10   11                                                            
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₁₅BrO₂

Average Mass

295.1760 Da

Monoisotopic Mass

294.02554 Da

IUPAC Name

1-phenylethan-1-ol; 2-bromophenol

Traditional Name

bromophenol; α-phenethyl alcohol

CAS Registry Number

Not Available

SMILES

OC1=CC=CC=C1Br.CC(O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C8H10O.C6H5BrO/c1-7(9)8-5-3-2-4-6-8;7-5-3-1-2-4-6(5)8/h2-7,9H,1H3;1-4,8H

InChI Key

VJMZWPDBDGBCMB-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Rhodomela confervoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-bromophenols. These are bromophenols carrying a iodine at the C2 position of the benzene ring.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

2-bromophenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Halobenzene
Bromobenzene
Monocyclic benzene moiety
Aryl halide
Aryl bromide
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Organobromide
Organohalogen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.62	ChemAxon
pKa (Strongest Acidic)	14.81	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	37.29 m³·mol⁻¹	ChemAxon
Polarizability	13.7 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163192835

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-bromophenol; methylphenyl carbinol (NP0225460)

MOL for NP0225460 (2-bromophenol; methylphenyl carbinol)

3D MOL for NP0225460 (2-bromophenol; methylphenyl carbinol)

3D SDF for NP0225460 (2-bromophenol; methylphenyl carbinol)

3D-SDF for NP0225460 (2-bromophenol; methylphenyl carbinol)

PDB for NP0225460 (2-bromophenol; methylphenyl carbinol)

3D PDB for NP0225460 (2-bromophenol; methylphenyl carbinol)

SMILES for NP0225460 (2-bromophenol; methylphenyl carbinol)

INCHI for NP0225460 (2-bromophenol; methylphenyl carbinol)

Structure for NP0225460 (2-bromophenol; methylphenyl carbinol)

3D Structure for NP0225460 (2-bromophenol; methylphenyl carbinol)