Standard Compound Records

Database Entry: cq_01483

2D-Structure

3D-Structure

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Basic Information

Name:4-Chlorobenzoate;4-Chlorobenzoic acid
Synonyms:4-Chlorobenzoate;4-Chlorobenzoic acid;15516-76-4;3686-66-6;4-09-00-00973 (Beilstein Handbook Reference);74-11-3;AI3-03715;Acido p-clorobenzoico [Italian];BRN 0907196;Benzoic acid, 4-chloro-;Benzoic acid, p-chloro-;CCRIS 5994;Chlorodracylic acid;EINECS 200-805-9;HSDB 6019;NSC 32738;P-CHLOROBENZOIC ACID;p-Carboxychlorobenzene;p-Chlorbenzoic acid;para-Chlorobenzoic acid;4-chlorobenzoic acid
Molecular Weight:156.5664
Formula:C7H5ClO2
CAS:15516-76-4;3686-66-6;74-11-3
Isomeric SMILES:C1=CC(=CC=C1C(=O)O)Cl
Canonical SMILES:C1=CC(=CC=C1C(=O)O)Cl
InChI:InChI=1/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
Experimental Water Solubility:
Predicted Water Solubility:387 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.52 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C02370
PubChem SID:149257
PubChem CID:6318
ChemIDplus:000074113
CHEBI:30747
HMDB:
PDB Component ID:|174|
MetaCyc ID:
UM-BBD ID:|c0103|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00421 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C31189,15,411131.5N_AN_A131.0
2C312810,15,521131.5N_AN_A131.0
3C39711,13,233128.5N_AN_A128.4
4C310712,13,343128.5N_AN_A128.4
5C4151111,12,1455128.5N_AN_A129.6
6C41399,10,666139.5N_AN_A138.1
7C4141015,8,777169.5N_AN_A166.6
8O8614,199N_AN_AN_AN_A
9O7514109N_AN_AN_AN_A
10Cl641388N_AN_AN_AN_A
11H4311N_AN_A8.05N_AN_AN_A
12H5312N_AN_A8.05N_AN_AN_A
13H229N_AN_A7.7N_AN_AN_A
14H3210N_AN_A7.7N_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:cgb; map; rso; rsp; bxe; ko; pen; reh; rha; afm
Location:Fridge C UW Box 2 J1
Isomer:
Salt:
Data Source:kegg;pdb;um-bbd
Similar Structure:
Comments: