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About This Item
Linear Formula:
FC6H3(CF3)CO2H
CAS Number:
Molecular Weight:
208.11
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
NACRES:
NA.22
Recommended Products
Quality Level
Assay
99%
mp
168-170 °C (lit.)
functional group
carboxylic acid
fluoro
SMILES string
OC(=O)c1ccc(cc1F)C(F)(F)F
InChI
1S/C8H4F4O2/c9-6-3-4(8(10,11)12)1-2-5(6)7(13)14/h1-3H,(H,13,14)
InChI key
OCIYTBZXTFPSPI-UHFFFAOYSA-N
General description
The molecular properties (both steric as well as electronic) of 2-fluoro-4-(trifluoromethyl)benzoic acid has been studied using molecular orbital and empirical methods.
Signal Word
Warning
Hazard Statements
Precautionary Statements
Hazard Classifications
Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3
Target Organs
Respiratory system
Storage Class Code
11 - Combustible Solids
WGK
WGK 3
Flash Point(F)
Not applicable
Flash Point(C)
Not applicable
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
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F Y Ghauri et al.
Biochemical pharmacology, 44(10), 1935-1946 (1992-11-17)
An extensive set of computed molecular properties, both steric and electronic, have been calculated using molecular orbital and empirical methods for benzoic acid (1) and a congeneric series of substituted benzoic acids, i.e. 2-, 3- and 4-fluorobenzoic acids (2-4), 2-
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