-
Name
3-(TRIFLUOROMETHYLTHIO)BROMOBENZENE
- EINECS
- CAS No. 2252-45-1
- Article Data8
- CAS DataBase
- Density 1.71 g/cm3
- Solubility
- Melting Point
- Formula C7H4BrF3S
- Boiling Point 161.2 °C at 760 mmHg
- Molecular Weight 257.074
- Flash Point 51.3 °C
- Transport Information
- Appearance
- Safety 26-36/37/39
- Risk Codes 36/37/38
-
Molecular Structure
-
Hazard Symbols
Xi
- Synonyms 3-Bromophenyltrifluoromethylsulphide98%;
- PSA 25.30000
- LogP 4.06100
Benzene,1-bromo-3-[(trifluoromethyl)thio]- Specification
The Benzene,1-bromo-3-[(trifluoromethyl)thio]-, with the CAS registry number of 2252-45-1, is also known as 3-Bromophenyltrifluoromethylsulphide98%. This chemical's molecular formula is C7H4BrF3S and molecular weight is 257.07. What's more, its IUPAC name is 1-Bromo-3-(trifluoromethylsulfanyl)benzene.
Physical properties about the Benzene,1-bromo-3-[(trifluoromethyl)thio]- are: (1)ACD/LogP: 4.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.33; (4)ACD/LogD (pH 7.4): 4.33; (5)ACD/BCF (pH 5.5): 1143.72; (6)ACD/BCF (pH 7.4): 1143.72; (7)ACD/KOC (pH 5.5): 5379.55; (8)ACD/KOC (pH 7.4): 5379.55; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 25.3 Å2; (13)Index of Refraction: 1.547; (14)Molar Refractivity: 47.47 cm3; (15)Molar Volume: 149.6 cm3; (16)Surface Tension: 37.6 dyne/cm; (17)Density: 1.71 g/cm3; (18)Flash Point: 51.3 °C; (19)Enthalpy of Vaporization: 38.14 kJ/mol; (20)Boiling Point: 161.2 °C at 760 mmHg; (21)Vapour Pressure: 3 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In addition, during using it, wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1) SMILES: Brc1cc(SC(F)(F)F)ccc1
(2) InChI: InChI=1/C7H4BrF3S/c8-5-2-1-3-6(4-5)12-7(9,10)11/h1-4H
(3) InChIKey: OLHXBVBNFOHXOB-UHFFFAOYAE
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