Record Information
Version1.0
Creation date2011-09-21 00:17:52 UTC
Update date2015-10-09 22:31:49 UTC
Primary IDFDB022682
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namem-Chlorobenzoic acid
Descriptionm-Chlorobenzoic acid, also known as m-chlorobenzoate, belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring. Based on a literature review a significant number of articles have been published on m-Chlorobenzoic acid.
CAS Number535-80-8
Structure
Thumb
Synonyms
SynonymSource
m-ChlorobenzoateGenerator
3-cholro-BenzoateHMDB
3-cholro-Benzoic acidHMDB
3-ChlorobenzoateMeSH, Generator, HMDB
Meta-chlorobenzoateMeSH, HMDB
m-Chlorobenzoic acidChEBI
3-cholro-benzoatehmdb
3-cholro-benzoic acidhmdb
m-chlorobenzoatehmdb
m-chlorobenzoic acidhmdb
Predicted Properties
PropertyValueSource
Water Solubility0.83 g/LALOGPS
logP2.24ALOGPS
logP2.23ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)3.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.12 m³·mol⁻¹ChemAxon
Polarizability14.21 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H5ClO2
IUPAC name3-chlorobenzoic acid
InChI IdentifierInChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
InChI KeyLULAYUGMBFYYEX-UHFFFAOYSA-N
Isomeric SMILESOC(=O)C1=CC(Cl)=CC=C1
Average Molecular Weight156.566
Monoisotopic Molecular Weight155.997807111
Classification
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
  • 3-halobenzoic acid or derivatives
  • 3-halobenzoic acid
  • Halobenzoic acid
  • Benzoic acid
  • Benzoyl
  • Halobenzene
  • Chlorobenzene
  • Aryl halide
  • Aryl chloride
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxide
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSm-Chlorobenzoic acid, non-derivatized, GC-MS Spectrumsplash10-0bti-3900000000-ff604323020f2ae9a71aSpectrum
GC-MSm-Chlorobenzoic acid, non-derivatized, GC-MS Spectrumsplash10-0bti-3900000000-ff604323020f2ae9a71aSpectrum
Predicted GC-MSm-Chlorobenzoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-052r-5900000000-d7df670a2ca1ca0e6e8bSpectrum
Predicted GC-MSm-Chlorobenzoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dr-8930000000-d4bb8e6c4f3c2af4dd81Spectrum
Predicted GC-MSm-Chlorobenzoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSm-Chlorobenzoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-004i-9000000000-445ad7a7cdf351ff61af2012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-004i-9000000000-3a8c49b4b8a48ab543642012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-03fr-9000000000-9e820074b36c867c67902012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positivesplash10-0bti-3900000000-08061cef88de8dd947412012-08-31View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-0900000000-19a9589b2da08d5c712c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-779650a357b7177298722017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-4900000000-e741e953fcd220ab45e02017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-e35c168db0e23b06b9b82017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ik9-0900000000-34b7504f5418ea0a5c652017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-3900000000-485387f98cf0e9c284082017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-ed331c989bf8dc7e5dfd2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06ri-0900000000-afab0724f44016f61f772021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-1900000000-fefbbbe412c8ccb18fba2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ik9-0900000000-15b6500b96dcb86e73412021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-3a016b344c2a3a8250f42021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01q9-9500000000-8319f229c1634e19e9d12021-09-24View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Spectrum
ChemSpider ID434
ChEMBL IDCHEMBL20563
KEGG Compound IDNot Available
Pubchem Compound ID447
Pubchem Substance IDNot Available
ChEBI ID19985
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01544
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET ID3BZ
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference