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654-87-5 molecular structure
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2,3,5-trifluorobenzoic acid

ChemBase ID: 8145
Molecular Formular: C7H3F3O2
Molecular Mass: 176.0927296
Monoisotopic Mass: 176.008514
SMILES and InChIs

SMILES:
O=C(O)c1cc(cc(c1F)F)F
Canonical SMILES:
Fc1cc(F)c(c(c1)C(=O)O)F
InChI:
InChI=1S/C7H3F3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)
InChIKey:
CPZROMDDCPPFOO-UHFFFAOYSA-N

Cite this record

CBID:8145 http://www.chembase.cn/molecule-8145.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3,5-trifluorobenzoic acid
IUPAC Traditional name
2,3,5-trifluorobenzoic acid
Synonyms
2,3,5-Trifluorobenzoic acid 98%
2,3,5-Trifluorobenzoic acid
2,3,5-Trifluorobenzoic acid
2,3,5-三氟苯甲酸
CAS Number
654-87-5
MDL Number
MFCD00061200
PubChem SID
160971452
PubChem CID
2776991

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.644479  H Acceptors
H Donor LogD (pH = 5.5) -0.7137385 
LogD (pH = 7.4) -1.4454718  Log P 2.0589345 
Molar Refractivity 33.9634 cm3 Polarizability 12.192295 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
108-114°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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