Standard Compound Records

Database Entry: cq_01475

2D-Structure

3D-Structure

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Basic Information

Name:2-Chlorobenzoate;2-Chlorobenzoic acid;o-Chlorobenzoic acid
Synonyms:2-Chlorobenzoate;2-Chlorobenzoic acid;o-Chlorobenzoic acid;118-91-2;2-Cba;4-27-00-07875 (Beilstein Handbook Reference);7250-60-4;AI3-03714;BRN 0907340;Benzoic acid, 2-chloro-;Benzoic acid, o-chloro-;CCRIS 5993;EINECS 204-285-4;HSDB 6017;Kyselina o-chlorbenzoova [Czech];NSC 15042;O-CHLOROBENZOIC ACID;2-chlorobenzoic acid
Molecular Weight:156.5664
Formula:C7H5ClO2
CAS:118-91-2;7250-60-4
Isomeric SMILES:C1=CC=C(C(=C1)C(=O)O)Cl
Canonical SMILES:C1=CC=C(C(=C1)C(=O)O)Cl
InChI:InChI=1/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
Experimental Water Solubility:2.09 mg/mL at 25 oC [SEIDELL,A (1941)]
Predicted Water Solubility:0.561 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):2.05 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):2.39 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C02357
PubChem SID:151520
PubChem CID:8374
ChemIDplus:000118912
CHEBI:30793
HMDB:|HMDB03629|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0355|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00410 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C310109,12,311127.0N_AN_AN_A
2C39910,11,222135.5N_AN_AN_A
3C3121210,15,533131.5N_AN_AN_A
4C311119,13,444128.5N_AN_AN_A
5C4151512,13,1455132.0N_AN_AN_A
6C4131311,15,666135.0N_AN_AN_A
7C4141415,8,777169.5N_AN_AN_A
8O8814,199N_AN_AN_AN_A
9O7714109N_AN_AN_AN_A
10Cl661388N_AN_AN_AN_A
11H3310N_AN_A7.35N_AN_AN_A
12H229N_AN_A7.52N_AN_AN_A
13H5512N_AN_A8.07N_AN_AN_A
14H4411N_AN_A7.48N_AN_AN_A
15H118N_AN_A12.8N_AN_AN_A

Mass Spectra related

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:bur; map; pfo; reu; bam; bch; bcn; bxe; ko; mkm; mmc; nar; pcr; pde; pna; bvi; mgi; mjl; swi
Location:Fridge C UW Box 2 J2
Isomer:
Salt:
Data Source:kegg;hmdb;um-bbd
Similar Structure:
Comments: