CAS No.126917-10-0,2-FLUORO-4-(TRIFLUOROMETHYL)BENZOYL CHLORIDE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	126917-10-0
Name:	2-FLUORO-4-(TRIFLUOROMETHYL)BENZOYL CHLORIDE
Article Data:	9

Formula:	C₈H₃ClF₄O
Molecular Weight:	226.558
Synonyms:	2-Fluoro-4-(trifluoromethyl)benzoylchloride;2-Fluoro-4-trifluoromethyl-1-benzenecarbonyl chloride;4-Trifluoromethyl-2-fluorobenzoylchloride;2-fluoro-4-(trifluoromethyl)benzoyl chloride;Benzoyl chloride, 2-fluoro-4-(trifluoromethyl)-;GVR BF DXFFF;
EINECS:	-0
Density:	1.475 g/cm³
Boiling Point:	196.9 °C at 760 mmHg
Flash Point:	72.9 °C
Appearance:	Clear colorless liquid
Hazard Symbols:	C
Risk Codes:	34
Safety:	26-27-36/37/39-45
Transport Information:	UN 3265 8/PG 2
PSA:	17.07000
LogP:	3.22350

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Specification

The Benzoyl chloride,2-fluoro-4-(trifluoromethyl)-, with the CAS registry number 126917-10-0, has the systematic name of 2-fluoro-4-(trifluoromethyl)benzoyl chloride. It is a kind of moisture sensitive, and belongs to the following product categories: Aromatic Halides (substituted); Acid Halides; Carbonyl Compounds; Organic Building Blocks. And the molecular formula of the chemical is C₈H₃ClF₄O.

The characteristics of Benzoyl chloride,2-fluoro-4-(trifluoromethyl)- are as followings: (1)ACD/LogP: 2.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.65; (4)ACD/LogD (pH 7.4): 2.65; (5)ACD/BCF (pH 5.5): 60.78; (6)ACD/BCF (pH 7.4): 60.78; (7)ACD/KOC (pH 5.5): 658.3; (8)ACD/KOC (pH 7.4): 658.3; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.452; (14)Molar Refractivity: 41.47 cm³; (15)Molar Volume: 153.5 cm³; (16)Polarizability: 16.44×10^-24cm³; (17)Surface Tension: 28.7 dyne/cm; (18)Density: 1.475 g/cm³; (19)Flash Point: 72.9 °C; (20)Enthalpy of Vaporization: 43.31 kJ/mol; (21)Boiling Point: 196.9 °C at 760 mmHg; (22)Vapour Pressure: 0.389 mmHg at 25°C.

Uses of Benzoyl chloride,2-fluoro-4-(trifluoromethyl)-: It can react with 1-[5-(4-chloro-phenyl)-4-methyl-oxazolidin-5-ylmethyl]-1H-[1,2,4]triazole to produce [5-(4-chloro-phenyl)-4-methyl-5-[1,2,4]triazol-1-ylmethyl-oxazolidin-3-yl]-(2-fluoro-4-trifluoromethyl-phenyl)-methanone. This reaction will need reagent pyridine. The reaction time is 1 hour with ice-cooling, and the yield is about 33%.

You should be cautious while dealing with this chemical. It may cause burns. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection; Take off immediately all contaminated clothing; In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(Cl)c1ccc(cc1F)C(F)(F)F
(2)InChI: InChI=1/C8H3ClF4O/c9-7(14)5-2-1-4(3-6(5)10)8(11,12)13/h1-3H
(3)InChIKey: OOAHPLWBUUTFMV-UHFFFAOYAC