Standard Compound Records

Database Entry: cq_10921

2D-Structure

3D-Structure

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Basic Information

Name:m-Chlorobenzoic acid
Synonyms:m-chlorobenzoic acid;m-chlorobenzoate;3-chlorobenzoic acid;m-Chlorobenzoic acid;3-Chlorobenzoic acid;Acido m-clorobenzoico;Benzoic acid, 3-chloro-;Benzoic acid, m-chloro-;NISTC535808;HMDB01544;;benzoic acid
Molecular Weight:156.5664
Formula:C7H5ClO2
CAS:535-80-8
Isomeric SMILES:C1=CC(=CC(=C1)Cl)C(=O)O
Canonical SMILES:C1=CC(=CC(=C1)Cl)C(=O)O
InChI:InChI=1/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
Experimental Water Solubility:0.45 mg/mL [SEIDELL,A (1941)]
Predicted Water Solubility:0.812 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):2.68 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):2.24 [Predicted by ALOGPS]; 2.3 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:36994
PubChem CID:447
ChemIDplus:
CHEBI:19985
HMDB:|HMDB01544|
PDB Component ID:
MetaCyc ID:|CPD-3486|
UM-BBD ID:
BMRB ID:

NMR related

HMDB_EXPERIMENTAL_HSQC: HMDB01544||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1Cl661388N_AN_AN_AN_A
2O8814,199N_AN_AN_AN_A
3O7714109N_AN_AN_AN_A
4C414148,7,1577169.5N_AN_A163.6
5C413136,12,1066134.0N_AN_A135.3
6C4151514,12,1155131.5N_AN_AN_A
7C3121213,15,544130.5N_AN_A131.0
8C3101013,9,333134.0N_AN_A132.3
9C3111115,9,422128.5N_AN_AN_A
10C39910,11,211130.0N_AN_A128.7
11H118N_AN_A12.8N_AN_AN_A
12H5512N_AN_A8.14N_AN_AN_A
13H3310N_AN_A7.78N_AN_AN_A
14H4411N_AN_A8.01N_AN_AN_A
15H229N_AN_A7.41N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01544||

C12N14 Mass data:155.997807115
C13N14 Mass data:163.021290979
C12N15 Mass data:155.997807115
C13N15 Mass data:163.021290979

Miscellanea

Order_Status:DONE
Organism:hsa; cvio243365; human; ptor263820; smel382
Location:Fridge C UW Box 7 C2
Isomer:
Salt:
Data Source:hmdb;biocyc
Similar Structure:
Comments: