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(Trifluoromethyl)-Benzoic Acid
[CAS# 71990-01-7]

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Identification
Name (Trifluoromethyl)-Benzoic Acid
Synonyms .Alpha.,.Alpha.,.Alpha.-Trifluoro-O-Toluic Acid; St5406430; Jrd-0667
Molecular Formula C8H5F3O2
Molecular Weight 190.12
CAS Registry Number 71990-01-7
EINECS 276-274-2
SMILES C1=CC=CC(=C1C(F)(F)F)C(O)=O
InChI 1S/C8H5F3O2/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)
InChIKey FBRJYBGLCHWYOE-UHFFFAOYSA-N
Properties
Density 1.4±0.1g/cm3 (Cal.)
Melting point 110°C (Expl.)
Boiling point 247°C (Expl.)
243.7±40.0°C at 760 mmHg (Cal.)
Flash point 101.2±27.3°C (Cal.)
Safety Data
Safety Code S26;S37  Details
Risk Code R36/37/38  Details
Hazard Symbol symbol  X  Details
Safety Description WARNING: Irritates lungs, eyes, skin
References
(1) Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices, J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493
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