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133804-66-7 molecular structure
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3,4-bis(trifluoromethyl)benzoic acid

ChemBase ID: 94716
Molecular Formular: C9H4F6O2
Molecular Mass: 258.1172792
Monoisotopic Mass: 258.01154869
SMILES and InChIs

SMILES:
OC(=O)c1cc(c(cc1)C(F)(F)F)C(F)(F)F
Canonical SMILES:
OC(=O)c1ccc(c(c1)C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C9H4F6O2/c10-8(11,12)5-2-1-4(7(16)17)3-6(5)9(13,14)15/h1-3H,(H,16,17)
InChIKey:
BAHWMAXSOZBJDO-UHFFFAOYSA-N

Cite this record

CBID:94716 http://www.chembase.cn/molecule-94716.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-bis(trifluoromethyl)benzoic acid
IUPAC Traditional name
3,4-bis(trifluoromethyl)benzoic acid
Synonyms
3,4-Bis(trifluoromethyl)benzoic acid 98%
CAS Number
133804-66-7
MDL Number
MFCD07779330
PubChem SID
162081370
PubChem CID
21660694

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 21660694 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.914004  H Acceptors
H Donor LogD (pH = 5.5) 1.7943257 
LogD (pH = 7.4) 0.18022582  Log P 3.3865256 
Molar Refractivity 45.2616 cm3 Polarizability 15.781907 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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