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1261977-27-8 molecular structure
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3-(3-carboxyphenyl)-4-fluorobenzoic acid

ChemBase ID: 292239
Molecular Formular: C14H9FO4
Molecular Mass: 260.2172632
Monoisotopic Mass: 260.04848699
SMILES and InChIs

SMILES:
O=C(c1cc(c2c(F)ccc(C(=O)O)c2)ccc1)O
Canonical SMILES:
Fc1ccc(cc1c1cccc(c1)C(=O)O)C(=O)O
InChI:
InChI=1S/C14H9FO4/c15-12-5-4-10(14(18)19)7-11(12)8-2-1-3-9(6-8)13(16)17/h1-7H,(H,16,17)(H,18,19)
InChIKey:
IEJDNRSWYBPIET-UHFFFAOYSA-N

Cite this record

CBID:292239 http://www.chembase.cn/molecule-292239.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-carboxyphenyl)-4-fluorobenzoic acid
IUPAC Traditional name
3-(3-carboxyphenyl)-4-fluorobenzoic acid
Synonyms
6-Fluoro-[1,1'-biphenyl]-3,3'-dicarboxylic acid
CAS Number
1261977-27-8
MDL Number
MFCD18312666
PubChem SID
180677770
PubChem CID
53218392

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD239914 Please log in.
Data Source Data ID
PubChem 53218392 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.761225  H Acceptors
H Donor LogD (pH = 5.5) 0.19490367 
LogD (pH = 7.4) -3.1514468  Log P 3.0783389 
Molar Refractivity 65.923 cm3 Polarizability 25.610945 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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