Np mrd loader

Record Information
Version2.0
Created at2024-09-11 23:43:27 UTC
Updated at2024-09-11 23:43:27 UTC
NP-MRD IDNP0339823
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-chlorobenzoate
DescriptionNot Available
Structure
Thumb
Synonyms
ValueSource
3-Chlorobenzoic acid, ion(1-)ChEBI
m-ChlorobenzoateChEBI
MCL-Benzoate anionChEBI
3-Chlorobenzoate, ion(1-)Generator
m-Chlorobenzoic acidGenerator
MCL-Benzoic acid anionGenerator
3-Chlorobenzoic acidGenerator
Meta-chlorobenzoateMeSH
Chemical FormulaC7H4ClO2
Average Mass155.5600 Da
Monoisotopic Mass154.99053 Da
IUPAC Name3-chlorobenzoate
Traditional Name3-chlorobenzoate
CAS Registry NumberNot Available
SMILES
[O-]C(=O)C1=CC(Cl)=CC=C1
InChI Identifier
InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)/p-1
InChI KeyLULAYUGMBFYYEX-UHFFFAOYSA-M
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 halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentHalobenzoic acids
Alternative Parents
Substituents
  • Halobenzoic acid
  • 3-halobenzoic acid
  • 3-halobenzoic acid or derivatives
  • Benzoic acid
  • Benzoyl
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organochloride
  • Organic oxide
  • Organohalogen compound
  • Organic anion
  • 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
logP1.86ALOGPS
logP2.23ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)3.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.96 m³·mol⁻¹ChemAxon
Polarizability13.75 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030410
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDCPD-3486
BiGG IDNot Available
Wikipedia LinkChlorobenzoic acid
METLIN IDNot Available
PubChem Compound3014955
PDB IDNot Available
ChEBI ID19984
Good Scents IDNot Available
References
General ReferencesNot Available