Standard Compound Records

Database Entry: cq_01860

2D-Structure

3D-Structure

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Basic Information

Name:4-Chlorophenylacetate;4-Chlorophenylacetic acid;4-Chlorophenyl acetate;4-Chlorophenyl acetic acid
Synonyms:4-Chlorophenylacetate;4-Chlorophenylacetic acid;4-Chlorophenyl acetate;4-Chlorophenyl acetic acid;(4-Chlorophenyl)acetic acid;(p-Chlorophenyl)acetic acid;1878-66-6;2-(p-Chlorophenyl)acetic acid;4-09-00-01675 (Beilstein Handbook Reference);4-Chlorobenzeneacetic acid;Acetic acid, (p-chlorophenyl)-;BRN 1072816;Benzeneacetic acid, 4-chloro-;EINECS 217-521-6;NSC 14285;P-CHLOROPHENYLACETIC ACID;2-(4-chlorophenyl)acetic acid;2-(4-chlorophenyl)ethanoic acid
Molecular Weight:170.59298
Formula:C8H7ClO2
CAS:1878-66-6;876-27-7;1878-66-6
Isomeric SMILES:C1=CC(=CC=C1CC(=O)O)Cl
Canonical SMILES:C1=CC(=CC=C1CC(=O)O)Cl
InChI:InChI=1/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
Experimental Water Solubility:
Predicted Water Solubility:2350 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):2.12 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):2.34 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C03077
PubChem SID:159170
PubChem CID:15880
ChemIDplus:001878666
CHEBI:30749
HMDB:
PDB Component ID:
MetaCyc ID:|CPD-1786|
UM-BBD ID:|c0385|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00446 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C313911,17,411131.0N_AN_A129.8
2C314912,17,521131.0N_AN_A129.8
3C311813,15,233129.0N_AN_A128.8
4C312814,15,343129.0N_AN_A128.8
5C2181317,16,6,75548.2N_AN_A40.3
6C4171213,14,1866133.0N_AN_A131.5
7C4151011,12,877133.0N_AN_A133.3
8C4161118,10,988176.0N_AN_A177.8
9O10716,11010N_AN_AN_AN_A
10O96161110N_AN_AN_AN_A
11Cl851599N_AN_AN_AN_A
12H6418N_AN_A3.49N_AN_AN_A
13H7418N_AN_A3.49N_AN_AN_A
14H4313N_AN_A7.0N_AN_AN_A
15H5314N_AN_A7.0N_AN_AN_A
16H2211N_AN_A7.3N_AN_AN_A
17H3212N_AN_A7.3N_AN_AN_A
18H1110N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:170.013457179
C13N14 Mass data:178.040295881
C12N15 Mass data:170.013457179
C13N15 Mass data:178.040295881

Miscellanea

Order_Status:DONE
Organism:map; ko
Location:Fridge C UW Box 3 G4
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: