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1214362-41-0 molecular structure
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2-chloro-4-(2-fluorophenyl)benzoic acid

ChemBase ID: 292186
Molecular Formular: C13H8ClFO2
Molecular Mass: 250.6528232
Monoisotopic Mass: 250.0196854
SMILES and InChIs

SMILES:
O=C(c1ccc(c2ccccc2F)cc1Cl)O
Canonical SMILES:
Fc1ccccc1c1ccc(c(c1)Cl)C(=O)O
InChI:
InChI=1S/C13H8ClFO2/c14-11-7-8(5-6-10(11)13(16)17)9-3-1-2-4-12(9)15/h1-7H,(H,16,17)
InChIKey:
FCNJDIOIIUXXRK-UHFFFAOYSA-N

Cite this record

CBID:292186 http://www.chembase.cn/molecule-292186.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-4-(2-fluorophenyl)benzoic acid
IUPAC Traditional name
2-chloro-4-(2-fluorophenyl)benzoic acid
Synonyms
3-Chloro-2'-fluoro-[1,1'-biphenyl]-4-carboxylic acid
CAS Number
1214362-41-0
MDL Number
MFCD14701413
PubChem SID
180677717
PubChem CID
46314468

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD239856 Please log in.
Data Source Data ID
PubChem 46314468 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9944208  H Acceptors
H Donor LogD (pH = 5.5) 1.5571423 
LogD (pH = 7.4) 0.54955024  Log P 4.024801 
Molar Refractivity 63.4716 cm3 Polarizability 25.149292 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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