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20292-28-8 molecular structure
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2-(2-chloro-4-phenylphenoxy)acetic acid

ChemBase ID: 249268
Molecular Formular: C14H11ClO3
Molecular Mass: 262.68834
Monoisotopic Mass: 262.03967189
SMILES and InChIs

SMILES:
c1(cc(c(OCC(=O)O)cc1)Cl)c1ccccc1
Canonical SMILES:
OC(=O)COc1ccc(cc1Cl)c1ccccc1
InChI:
InChI=1S/C14H11ClO3/c15-12-8-11(10-4-2-1-3-5-10)6-7-13(12)18-9-14(16)17/h1-8H,9H2,(H,16,17)
InChIKey:
UQRLYDDCHNEFAP-UHFFFAOYSA-N

Cite this record

CBID:249268 http://www.chembase.cn/molecule-249268.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-chloro-4-phenylphenoxy)acetic acid
IUPAC Traditional name
2-chloro-4-phenylphenoxyacetic acid
Synonyms
[(3-chloro-1,1'-biphenyl-4-yl)oxy]acetic acid
CAS Number
20292-28-8
MDL Number
MFCD06655657
PubChem SID
164305178
PubChem CID
4962227

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-13099 external link Add to cart Please log in.
Data Source Data ID
PubChem 4962227 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.564477  H Acceptors
H Donor LogD (pH = 5.5) 1.6152195 
LogD (pH = 7.4) 0.18971945  Log P 3.544828 
Molar Refractivity 68.5468 cm3 Polarizability 28.018959 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.861 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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