Np mrd loader

Record Information
Version2.0
Created at2024-09-11 23:43:12 UTC
Updated at2024-09-11 23:43:12 UTC
NP-MRD IDNP0339822
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-chlorobenzaldehyde
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC7H5ClO
Average Mass140.5700 Da
Monoisotopic Mass140.00289 Da
IUPAC Name3-chlorobenzaldehyde
Traditional NameM-chlorobenzaldehyde
CAS Registry NumberNot Available
SMILES
ClC1=CC=CC(C=O)=C1
InChI Identifier
InChI=1S/C7H5ClO/c8-7-3-1-2-6(4-7)5-9/h1-5H
InChI KeySRWILAKSARHZPR-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoyl derivatives
Direct ParentBenzoyl derivatives
Alternative Parents
Substituents
  • Benzoyl
  • Benzaldehyde
  • Aryl-aldehyde
  • Halobenzene
  • Chlorobenzene
  • Aryl halide
  • Aryl chloride
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.25ALOGPS
logP2.29ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.45 m³·mol⁻¹ChemAxon
Polarizability13.22 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030409
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkChlorobenzaldehyde
METLIN IDNot Available
PubChem Compound11477
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available