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148583-69-1

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Basic Information
CAS No.: 148583-69-1
Name: 3-Bromomethylbenzenesulfonyl chloride
Article Data: 7
Molecular Structure:
Molecular Structure of 148583-69-1 (3-Bromomethylbenzenesulfonyl chloride)
Formula: C7H6BrClO2S
Molecular Weight: 269.546
Synonyms: Benzenesulfonyl chloride, 3-(bromomethyl)-;
Density: 1.732 g/cm3
Boiling Point: 343.445 °C at 760 mmHg
Flash Point: 161.51 °C
PSA: 42.52000
LogP: 3.58980
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Specification

The 3-Bromomethylbenzenesulfonyl chloride, with the CAS registry number 148583-69-1, is also known as Benzenesulfonyl chloride, 3-(bromomethyl)-. This chemical's molecular formula is C7H6BrClO2S and molecular weight is 269.545. What's more, its systematic name is 3-(Bromomethyl)benzenesulfonyl chloride.

Physical properties about 3-Bromomethylbenzenesulfonyl chloride are: (1)ACD/LogP: 2.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 65; (6)ACD/BCF (pH 7.4): 65; (7)ACD/KOC (pH 5.5): 691; (8)ACD/KOC (pH 7.4): 691; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 42.52 Å2; (13)Index of Refraction: 1.593; (14)Molar Refractivity: 52.753 cm3; (15)Molar Volume: 155.581 cm3; (16)Polarizability: 20.913×10-24 cm3; (17)Surface Tension: 49.811 dyne/cm; (18)Density: 1.732 g/cm3; (19)Flash Point: 161.51 °C; (20)Enthalpy of Vaporization: 56.407 kJ/mol; (21)Boiling Point: 343.445 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: BrCc1cccc(c1)S(Cl)(=O)=O
(2) InChI: InChI=1/C7H6BrClO2S/c8-5-6-2-1-3-7(4-6)12(9,10)11/h1-4H,5H2
(3) InChIKey: OAYDKDHGBRDMFR-UHFFFAOYAB