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716-31-4 molecular structure
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5-methoxy-2-(trifluoromethyl)benzoic acid

ChemBase ID: 288153
Molecular Formular: C9H7F3O3
Molecular Mass: 220.1452896
Monoisotopic Mass: 220.03472874
SMILES and InChIs

SMILES:
O=C(O)c1cc(OC)ccc1C(F)(F)F
Canonical SMILES:
COc1ccc(c(c1)C(=O)O)C(F)(F)F
InChI:
InChI=1S/C9H7F3O3/c1-15-5-2-3-7(9(10,11)12)6(4-5)8(13)14/h2-4H,1H3,(H,13,14)
InChIKey:
JMDOWBGYPYBWDC-UHFFFAOYSA-N

Cite this record

CBID:288153 http://www.chembase.cn/molecule-288153.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methoxy-2-(trifluoromethyl)benzoic acid
IUPAC Traditional name
5-methoxy-2-(trifluoromethyl)benzoic acid
Synonyms
5-Methoxy-2-(trifluoromethyl)benzoic acid
CAS Number
716-31-4
PubChem SID
180673684
PubChem CID
60146020

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD168225 Please log in.
Data Source Data ID
PubChem 60146020 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8832612  H Acceptors
H Donor LogD (pH = 5.5) -0.21668921 
LogD (pH = 7.4) -1.1359094  Log P 2.351006 
Molar Refractivity 45.7511 cm3 Polarizability 16.592875 Å3
Polar Surface Area 46.53 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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