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1261929-04-7 molecular structure
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4-(3-chlorophenyl)-2-fluorobenzoic acid

ChemBase ID: 292225
Molecular Formular: C13H8ClFO2
Molecular Mass: 250.6528232
Monoisotopic Mass: 250.0196854
SMILES and InChIs

SMILES:
O=C(c1ccc(c2cccc(Cl)c2)cc1F)O
Canonical SMILES:
Clc1cccc(c1)c1ccc(c(c1)F)C(=O)O
InChI:
InChI=1S/C13H8ClFO2/c14-10-3-1-2-8(6-10)9-4-5-11(13(16)17)12(15)7-9/h1-7H,(H,16,17)
InChIKey:
MNRXPTXPQMHPAT-UHFFFAOYSA-N

Cite this record

CBID:292225 http://www.chembase.cn/molecule-292225.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-chlorophenyl)-2-fluorobenzoic acid
IUPAC Traditional name
4-(3-chlorophenyl)-2-fluorobenzoic acid
Synonyms
3'-Chloro-3-fluoro-[1,1'-biphenyl]-4-carboxylic acid
CAS Number
1261929-04-7
MDL Number
MFCD13288086
PubChem SID
180677756
PubChem CID
53211697

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD239892 Please log in.
Data Source Data ID
PubChem 53211697 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3093715  H Acceptors
H Donor LogD (pH = 5.5) 1.8508428 
LogD (pH = 7.4) 0.60070163  Log P 4.024801 
Molar Refractivity 63.4716 cm3 Polarizability 25.124113 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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