Benzoyl chloride,4-[(trifluoromethyl)thio]- (330-14-3)

With CAS registry number 330-14-3, the IUPAC name of this chemical is 4-(trifluoromethylsulfanyl)benzoyl chloride. The product's categories are acid halides; carbonyl compounds; organic building blocks. It is colorless or yellow liquid which is sensitive to moisture. In addition, this product is used as pharmaceutical intermediate.

The other characteristics of 4-(Trifluoromethylthio)Benzoyl Chloride can be summarized as: (1)ACD/LogP: 3.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.92; (4)ACD/LogD (pH 7.4): 3.92; (5)ACD/BCF (pH 5.5): 560.54; (6)ACD/BCF (pH 7.4): 560.54; (7)ACD/KOC (pH 5.5): 3228.9; (8)ACD/KOC (pH 7.4): 3228.9; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.523; (13)Molar Refractivity: 49.33 cm³; (14)Molar Volume: 161.3 cm³; (15)Polarizability: 19.55×10^-24 cm³; (16)Surface Tension: 38.6 dyne/cm; (17)Enthalpy of Vaporization: 43.68 kJ/mol; (18)Vapour Pressure: 0.321 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 239.962348; (21)MonoIsotopic Mass: 239.962348; (22)Topological Polar Surface Area: 42.4; (23)Heavy Atom Count: 14; (24)Complexity: 211.

Uses of 4-(Trifluoromethylthio)Benzoyl Chloride: It can be used in the production of C16H8F6O4S2. This reaction needs reagent 40percent aq. NaOH / 30percent H₂O₂ and solvent 1,1,2-trichloro-1,2,2-trifluoro-ethane at temperature of 0-5 °C. The yield is 54%.

When you are using this chemical, please be cautious about it as the following:
It is flammable, so people should keep it away from sources of ignition. It also can cause burns. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
1. SMILES:FC(F)(F)Sc1ccc(cc1)C(Cl)=O
2. InChI:InChI=1/C8H4ClF3OS/c9-7(13)5-1-3-6(4-2-5)14-8(10,11)12/h1-4H
3. InChIKey:BCMFTOCCLOAGBP-UHFFFAOYAJ