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1214382-82-7 molecular structure
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2-chloro-4-(3-fluorophenyl)benzoic acid

ChemBase ID: 292187
Molecular Formular: C13H8ClFO2
Molecular Mass: 250.6528232
Monoisotopic Mass: 250.0196854
SMILES and InChIs

SMILES:
O=C(c1ccc(c2cccc(F)c2)cc1Cl)O
Canonical SMILES:
Fc1cccc(c1)c1ccc(c(c1)Cl)C(=O)O
InChI:
InChI=1S/C13H8ClFO2/c14-12-7-9(4-5-11(12)13(16)17)8-2-1-3-10(15)6-8/h1-7H,(H,16,17)
InChIKey:
RFGKDSXGCSFKAP-UHFFFAOYSA-N

Cite this record

CBID:292187 http://www.chembase.cn/molecule-292187.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-4-(3-fluorophenyl)benzoic acid
IUPAC Traditional name
2-chloro-4-(3-fluorophenyl)benzoic acid
Synonyms
3-Chloro-3'-fluoro-[1,1'-biphenyl]-4-carboxylic acid
CAS Number
1214382-82-7
MDL Number
MFCD14701414
PubChem SID
180677718
PubChem CID
46314469

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD239857 Please log in.
Data Source Data ID
PubChem 46314469 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0606568  H Acceptors
H Donor LogD (pH = 5.5) 1.6178112 
LogD (pH = 7.4) 0.5578674  Log P 4.024801 
Molar Refractivity 63.4716 cm3 Polarizability 25.145067 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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