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1261893-62-2 molecular structure
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4-(2-carboxyphenyl)-2-fluorobenzoic acid

ChemBase ID: 292213
Molecular Formular: C14H9FO4
Molecular Mass: 260.2172632
Monoisotopic Mass: 260.04848699
SMILES and InChIs

SMILES:
O=C(c1ccc(c2ccccc2C(=O)O)cc1F)O
Canonical SMILES:
OC(=O)c1ccc(cc1F)c1ccccc1C(=O)O
InChI:
InChI=1S/C14H9FO4/c15-12-7-8(5-6-11(12)14(18)19)9-3-1-2-4-10(9)13(16)17/h1-7H,(H,16,17)(H,18,19)
InChIKey:
YNOGECZNEPCVQJ-UHFFFAOYSA-N

Cite this record

CBID:292213 http://www.chembase.cn/molecule-292213.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-carboxyphenyl)-2-fluorobenzoic acid
IUPAC Traditional name
4-(2-carboxyphenyl)-2-fluorobenzoic acid
Synonyms
3'-Fluoro-[1,1'-biphenyl]-2,4'-dicarboxylic acid
CAS Number
1261893-62-2
MDL Number
MFCD18312662
PubChem SID
180677744
PubChem CID
53218388

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD239880 Please log in.
Data Source Data ID
PubChem 53218388 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1154652  H Acceptors
H Donor LogD (pH = 5.5) -0.961263 
LogD (pH = 7.4) -3.6678436  Log P 3.0783389 
Molar Refractivity 65.923 cm3 Polarizability 25.61401 Å3
Polar Surface Area 74.6 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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