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1261930-96-4 molecular structure
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3-(3-carboxyphenyl)-5-(trifluoromethyl)benzoic acid

ChemBase ID: 292227
Molecular Formular: C15H9F3O4
Molecular Mass: 310.2247696
Monoisotopic Mass: 310.04529343
SMILES and InChIs

SMILES:
O=C(c1cc(c2cc(C(F)(F)F)cc(C(=O)O)c2)ccc1)O
Canonical SMILES:
OC(=O)c1cccc(c1)c1cc(cc(c1)C(F)(F)F)C(=O)O
InChI:
InChI=1S/C15H9F3O4/c16-15(17,18)12-6-10(5-11(7-12)14(21)22)8-2-1-3-9(4-8)13(19)20/h1-7H,(H,19,20)(H,21,22)
InChIKey:
JWRDOJUKPATJKE-UHFFFAOYSA-N

Cite this record

CBID:292227 http://www.chembase.cn/molecule-292227.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-carboxyphenyl)-5-(trifluoromethyl)benzoic acid
IUPAC Traditional name
3-(3-carboxyphenyl)-5-(trifluoromethyl)benzoic acid
Synonyms
5-(Trifluoromethyl)-[1,1'-biphenyl]-3,3'-dicarboxylic acid
CAS Number
1261930-96-4
MDL Number
MFCD18320267
PubChem SID
180677758
PubChem CID
53226178

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD239894 Please log in.
Data Source Data ID
PubChem 53226178 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6250422  H Acceptors
H Donor LogD (pH = 5.5) 0.6624469 
LogD (pH = 7.4) -2.5780222  Log P 3.8134854 
Molar Refractivity 71.6803 cm3 Polarizability 27.060959 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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