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1261906-07-3 molecular structure
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4-(3-carboxy-5-fluorophenyl)-2-chlorobenzoic acid

ChemBase ID: 292217
Molecular Formular: C14H8ClFO4
Molecular Mass: 294.6623232
Monoisotopic Mass: 294.00951464
SMILES and InChIs

SMILES:
O=C(c1ccc(c2cc(F)cc(C(=O)O)c2)cc1Cl)O
Canonical SMILES:
Fc1cc(cc(c1)c1ccc(c(c1)Cl)C(=O)O)C(=O)O
InChI:
InChI=1S/C14H8ClFO4/c15-12-6-7(1-2-11(12)14(19)20)8-3-9(13(17)18)5-10(16)4-8/h1-6H,(H,17,18)(H,19,20)
InChIKey:
ZFXHNLDPBUCFRO-UHFFFAOYSA-N

Cite this record

CBID:292217 http://www.chembase.cn/molecule-292217.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-carboxy-5-fluorophenyl)-2-chlorobenzoic acid
IUPAC Traditional name
4-(3-carboxy-5-fluorophenyl)-2-chlorobenzoic acid
Synonyms
3'-Chloro-5-fluoro-[1,1'-biphenyl]-3,4'-dicarboxylic acid
CAS Number
1261906-07-3
MDL Number
MFCD18321481
PubChem SID
180677748
PubChem CID
53227353

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD239884 Please log in.
Data Source Data ID
PubChem 53227353 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.963053  H Acceptors
H Donor LogD (pH = 5.5) -0.54566205 
LogD (pH = 7.4) -3.0978057  Log P 3.6823835 
Molar Refractivity 70.7278 cm3 Polarizability 27.554863 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

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