Standard Compound Records

Database Entry: cq_04161

2D-Structure

3D-Structure

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Basic Information

Name:4-Chlorophenoxyacetate;4-CPA
Synonyms:4-Chlorophenoxyacetate;4-CPA;(4-Chlorophenoxy)acetic acid;122-88-3;13730-98-8;4-06-00-00845 (Beilstein Handbook Reference);4-CHLOROPHENOXYACETIC ACID;4-CP;4CPA;AI3-30799;Acetic acid, (4-chlorophenoxy)-;Acetic acid, (p-chlorophenoxy)-;BI 12;BRN 1211804;CCRIS 1465;CPA;Caswell No. 204;EINECS 204-581-3;EPA Pesticide Chemical Code 019401;HSDB 3944;Kyselina 4-chlorfenoxyoctova [Czech];Marks 4-cpa;NSC 8769;PCPA;Parachlorophenoxyacetic acid;Sure-Set;Tomato Fix;Tomato Fix concentrate;Tomato hold;Tomatotone;p-Chlorophenoxyacetic acid;2-(4-chlorophenoxy)acetic acid;2-(4-chlorophenoxy)ethanoic acid
Molecular Weight:186.59238
Formula:C8H7ClO3
CAS:122-88-3;13730-98-8
Isomeric SMILES:C1=CC(=CC=C1OCC(=O)O)Cl
Canonical SMILES:C1=CC(=CC=C1OCC(=O)O)Cl
InChI:InChI=1/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
Experimental Water Solubility:957 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:1.74 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):2.25 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):2.11 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C07088
PubChem SID:173267
PubChem CID:26229
ChemIDplus:000122883
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0294|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3141012,18,433115.5N_AN_AN_A
2C3151013,18,543115.5N_AN_AN_A
3C312914,16,211130.0N_AN_AN_A
4C313915,16,321130.0N_AN_AN_A
5C2191417,11,6,75567.5N_AN_AN_A
6C4181314,15,1177158.5N_AN_AN_A
7C4161112,13,866126.5N_AN_AN_A
8C4171219,10,988173.0N_AN_AN_A
9O10717,11010N_AN_AN_AN_A
10O96171110N_AN_AN_AN_A
11O11819,181212N_AN_AN_AN_A
12Cl851699N_AN_AN_AN_A
13H6419N_AN_A4.57N_AN_AN_A
14H7419N_AN_A4.57N_AN_AN_A
15H4314N_AN_A7.03N_AN_AN_A
16H5315N_AN_A7.03N_AN_AN_A
17H2212N_AN_A7.32N_AN_AN_A
18H3213N_AN_A7.32N_AN_AN_A
19H1110N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:186.008371801
C13N14 Mass data:194.035210503
C12N15 Mass data:186.008371801
C13N15 Mass data:194.035210503

Miscellanea

Order_Status:DONE
Organism:map; rso; sak; fal; ko; mst; spd; cba; cbf; cbh; mpt
Location:Fridge C UW Box 5 E6
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: