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454-92-2

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Basic Information
CAS No.: 454-92-2
Name: 3-(Trifluoromethyl)benzoic acid
Article Data: 78
Molecular Structure:
Molecular Structure of 454-92-2 (3-(Trifluoromethyl)benzoic acid)
Formula: C8H5F3O2
Molecular Weight: 190.122
Synonyms: Benzoic acid, 3- (trifluoromethyl)-;alpha,alpha,alpha-Tri-fluoro-m-toluic acid;3-(trifluoromethyl)benzoate;m-Toluic acid, .alpha.,.alpha., .alpha.-trifluoro-;m-(Trifluoromethyl)benzoic acid;m-Trifluoromethylbenzoic acid;
EINECS: 207-230-2
Density: 1.403 g/cm3
Melting Point: 104-106 °C(lit.)
Boiling Point: 237.7 °C at 760 mmHg
Flash Point: 102.9 °C
Appearance: white to light yellow crystal powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36-24/25
PSA: 37.30000
LogP: 2.40360
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Chemistry

Molecule structure of 3-Trifluoromethylbenzoic acid (CAS NO.454-92-2) :

IUPAC Name: 3-(trifluoromethyl)benzoic acid 
Molecular Weight: 190.11931 g/mol
Molecular Formula: C8H5F3O2
Density: 1.403 g/cm3 
Melting Point: 105.5 deg C
Boiling Point: 237.7 °C at 760 mmHg 
Flash Point: 102.9 °C 
Appreance: white to light yellow crystal powder
Molar Volume: 135.4 cm3
Polarizability: 15.12*10-24 cm3
Surface Tension: 33.7 dyne/cm 
Enthalpy of Vaporization: 50.15 kJ/mol 
log P (octanol-water): 2.95
Water Solubility: 149 mg/L
Vapor Pressure: 9.87E-03 mm Hg
Henry's Law Constant: 9.42E-07 atm-m3/mole
Atmospheric OH Rate Constant :6.65E-13 cm3/molecule-sec
XLogP3: 3
H-Bond Donor: 1
H-Bond Acceptor: 5
Rotatable Bond Count: 1
Exact Mass: 190.024164
MonoIsotopic Mass: 190.024164
Topological Polar Surface Area: 37.3
Heavy Atom Count: 13
Complexity: 200
Canonical SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=O)O
InChI: InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)
InChIKey: FQXQBFUUVCDIRK-UHFFFAOYSA-N
EINECS: 207-230-2
Product Categories of 3-Trifluoromethylbenzoic acid (CAS NO.454-92-2) : blocks; Carboxes; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzene series; Benzotrifluoride Series

Safety Profile

Hazard Codes: IrritantXi
Risk Statements: 36/37/38 
R36/37/38: Irritating to eyes, respiratory system and skin
Safety Statements: 26-36-24/25
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 
S36: Wear suitable protective clothing 
S24/25: Avoid contact with skin and eyes
WGK Germany: 3
Hazard Note: Irritant
HS Code: 29163900

Specification

 3-Trifluoromethylbenzoic acid (CAS NO.454-92-2) is also called 3-Trifluoromethylbenzoate ; NSC 43025 ; Benzoic acid, 3-(trifluoromethyl)- (9CI) ; alpha,alpha,alpha-Trifluoro-m-toluic acid ; m-Toluic acid, alpha,alpha,alpha-trifluoro- (8CI) .