Standard Compound Records

Database Entry: cq_01375

2D-Structure

3D-Structure

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Basic Information

Name:Phenoxyacetate;Phenoxyacetic acid
Synonyms:Phenoxyacetate;Phenoxyacetic acid;122-59-8;4-06-00-00634 (Beilstein Handbook Reference);AI3-06295;Acetic acid, phenoxy-;Acide phenoxyacetique [French];BRN 0907949;CCRIS 7275;EINECS 204-556-7;FEMA No. 2872;Glycol acid phenyl ether;Glycolic acid phenyl ether;Glycollic acid phenyl ether;NSC 9810;PHENOXYACETIC ACID;POA;Phenoxyethanoic acid;Phenylglycolic acid, O-;o-Phenylglycolic acid;2-phenoxyacetic acid;2-phenoxyethanoic acid
Molecular Weight:152.14732
Formula:C8H8O3
CAS:122-59-8
Isomeric SMILES:C1=CC=C(C=C1)OCC(=O)O
Canonical SMILES:C1=CC=C(C=C1)OCC(=O)O
InChI:InChI=1/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
Experimental Water Solubility:1.2E+004 mg/L [CHIOU,CT ET AL. (1977)]
Predicted Water Solubility:5.28 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.34 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.48 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C02181
PubChem SID:173250
PubChem CID:19188
ChemIDplus:000122598
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|phenoxyacetic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00755 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C312913,14,211121.0N_AN_AN_A
2C3131012,15,322130.0N_AN_AN_A
3C3141012,16,432130.0N_AN_AN_A
4C3151113,18,544114.5N_AN_AN_A
5C3161114,18,654114.5N_AN_AN_A
6C2191417,11,7,86667.5N_AN_AN_A
7C4181315,16,1177160.5N_AN_AN_A
8C4171219,10,988173.0N_AN_AN_A
9O10717,199N_AN_AN_AN_A
10O9617109N_AN_AN_AN_A
11O11819,181111N_AN_AN_AN_A
12H7519N_AN_A4.57N_AN_AN_A
13H8519N_AN_A4.57N_AN_AN_A
14H2212N_AN_A6.99N_AN_AN_A
15H3313N_AN_A7.27N_AN_AN_A
16H4314N_AN_A7.27N_AN_AN_A
17H5415N_AN_A6.98N_AN_AN_A
18H6416N_AN_A6.98N_AN_AN_A
19H1110N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:152.047344123
C13N14 Mass data:160.074182826
C12N15 Mass data:152.047344123
C13N15 Mass data:160.074182826

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: