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CAS No.: | 886497-84-3 |
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Name: | 3-BROMOBENZYLMERCAPTAN |
Molecular Structure: | |
Formula: | C7H7BrS |
Molecular Weight: | 203.10 |
Synonyms: | (3-Bromophenyl)methanethiol;(3-Bromophenyl)methane-1-thiol;3-Bromo-α-toluenethiol; |
Density: | 1.493 g/cm3 |
Boiling Point: | 264.7 °C at 760 mmHg |
Flash Point: | 113.9 °C |
Solubility: | Insoluble in water. Soluble in toluene. |
Appearance: | colorless to lark liquid appearing to be rotten |
Risk Codes: | 43 |
Safety: | 36/37 |
Transport Information: | UN 2810 6.1/PG 3 |
PSA: | 38.80000 |
LogP: | 2.87890 |
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The Benzenemethanethiol,3-bromo-, with the CAS registry number 886497-84-3, is also known as (3-Bromophenyl)methane-1-thiol. This chemical's molecular formula is C7H7BrS and molecular weight is 203.10. What's more, its systematic name is (3-bromophenyl)methanethiol. The product should be sealed and stored in containers with dry inert gas which are placed in cool and dry places. Moreover, it should be protected from oxides and air.
Physical properties of Benzenemethanethiol,3-bromo- are: (1)ACD/LogP: 3.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.51; (4)ACD/LogD (pH 7.4): 3.51; (5)ACD/BCF (pH 5.5): 274.24; (6)ACD/BCF (pH 7.4): 272.49; (7)ACD/KOC (pH 5.5): 1935.56; (8)ACD/KOC (pH 7.4): 1923.23; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 25.3 Å2; (13)Index of Refraction: 1.603; (14)Molar Refractivity: 46.75 cm3; (15)Molar Volume: 135.9 cm3; (16)Polarizability: 18.53×10-24cm3; (17)Surface Tension: 42.1 dyne/cm; (18)Density: 1.493 g/cm3; (19)Flash Point: 113.9 °C; (20)Enthalpy of Vaporization: 48.23 kJ/mol; (21)Boiling Point: 264.7 °C at 760 mmHg; (22)Vapour Pressure: 0.0157 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc(ccc1)CS
(2)Std. InChI: InChI=1S/C7H7BrS/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2
(3)Std. InChIKey: LXEHTZZVGCUFCS-UHFFFAOYSA-N