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| CAS No.: | 261944-16-5 |
|---|---|
| Name: | 3-(DIFLUOROMETHYLTHIO)BENZOYL CHLORIDE |
| Molecular Structure: | |
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|
|
| Formula: | C8H5ClF2OS |
| Molecular Weight: | 222.643 |
| Synonyms: | 3-DIFLUOROMETHYLSULFANYL-BENZOYL CHLORIDE;3-(DIFLUOROMETHYLTHIO)BENZOYL CHLORIDE;3-(DIFLUOROMETHYLTHIO)BENZOYL CHLORIDE 97% |
| Density: | 1.42 g/cm3 |
| Melting Point: | 85-88 ºC |
| Boiling Point: | 238.5 °C at 760 mmHg |
| Flash Point: | 98 °C |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34 |
| Safety: | 26-36/37/39 |
| PSA: | 42.37000 |
| LogP: | 3.38030 |
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Specification
The Benzoyl chloride,3-[(difluoromethyl)thio]-, with the CAS registry number 261944-16-5, is also known as 3-[(Difluoromethyl)thio]benzoyl chloride. This chemical's molecular formula is C8H5ClF2OS and molecular weight is 222.6395. What's more, its systematic name is 3-[(Difluoromethyl)sulfanyl]benzoyl chloride.
Physical properties about Benzoyl chloride,3-[(difluoromethyl)thio]- are: (1)ACD/LogP: 2.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.84; (4)ACD/LogD (pH 7.4): 2.84; (5)ACD/BCF (pH 5.5): 85.01; (6)ACD/BCF (pH 7.4): 85.01; (7)ACD/KOC (pH 5.5): 836.99; (8)ACD/KOC (pH 7.4): 836.99; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 42.37 Å2; (13)Index of Refraction: 1.541; (14) Molar Refractivity: 49.18 cm3; (15)Molar Volume: 156.3 cm3; (16)Polarizability: 19.49×10-24cm3; (17)Surface Tension: 40.6 dyne/cm; (18)Density: 1.42 g/cm3; (19)Flash Point: 98 °C; (20)Enthalpy of Vaporization: 47.54 kJ/mol; (21)Boiling Point: 238.5 °C at 760 mmHg; (22)Vapour Pressure: 0.0423 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it may destroy living tissue on contact. In addition, this chemical may cause burns. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: FC(F)Sc1cc(ccc1)C(Cl)=O
(2) InChI: InChI=1/C8H5ClF2OS/c9-7(12)5-2-1-3-6(4-5)13-8(10)11/h1-4,8H
(3) InChIKey: RLWSFTJAJPGBMY-UHFFFAOYAT