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1261964-10-6 molecular structure
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4-(4-carboxy-2-methylphenyl)-2-fluorobenzoic acid

ChemBase ID: 292211
Molecular Formular: C15H11FO4
Molecular Mass: 274.2438432
Monoisotopic Mass: 274.06413705
SMILES and InChIs

SMILES:
O=C(c1ccc(c2ccc(C(=O)O)cc2C)cc1F)O
Canonical SMILES:
Cc1cc(ccc1c1ccc(c(c1)F)C(=O)O)C(=O)O
InChI:
InChI=1S/C15H11FO4/c1-8-6-10(14(17)18)3-4-11(8)9-2-5-12(15(19)20)13(16)7-9/h2-7H,1H3,(H,17,18)(H,19,20)
InChIKey:
PWFBHNCNUKWHQJ-UHFFFAOYSA-N

Cite this record

CBID:292211 http://www.chembase.cn/molecule-292211.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-carboxy-2-methylphenyl)-2-fluorobenzoic acid
IUPAC Traditional name
4-(4-carboxy-2-methylphenyl)-2-fluorobenzoic acid
Synonyms
3'-Fluoro-2-methyl-[1,1'-biphenyl]-4,4'-dicarboxylic acid
CAS Number
1261964-10-6
MDL Number
MFCD18321491
PubChem SID
180677742
PubChem CID
53227363

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD239907 Please log in.
Data Source Data ID
PubChem 53227363 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2284513  H Acceptors
H Donor LogD (pH = 5.5) -0.033252943 
LogD (pH = 7.4) -2.9498045  Log P 3.5917604 
Molar Refractivity 70.9642 cm3 Polarizability 27.367828 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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