CAS No.116340-67-1,4-BROMO-2-METHYLBENZENESULFONAMIDE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	116340-67-1
Name:	4-BROMO-2-METHYLBENZENESULFONAMIDE
Article Data:	10

Formula:	C₇H₈BrNO₂S
Molecular Weight:	250.116
Synonyms:	4-Bromo-2-methylbenzenesulfonamide;
Density:	1.658 g/cm³
Boiling Point:	374.423 °C at 760 mmHg
Flash Point:	180.245 °C
PSA:	68.54000
LogP:	3.18600

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Specification

The Benzenesulfonamide,4-bromo-2-methyl-, with its CAS registry number 116340-67-1, has the IUPAC name of 4-bromo-2-methylbenzenesulfonamide. With the molecular foumula of C₇H₈BrNO₂S, its formula weight is 250.11.

The characteristics of Benzenesulfonamide,4-bromo-2-methyl- are as follows: (1)ACD/LogP: 1.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.82; (4)ACD/LogD (pH 7.4): 1.82; (5)ACD/BCF (pH 5.5): 14.23; (6)ACD/BCF (pH 7.4): 14.19; (7)ACD/KOC (pH 5.5): 232.87; (8)ACD/KOC (pH 7.4): 232.27; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 68.54; (13)Index of Refraction: 1.599; (14)Molar Refractivity: 51.53 cm³; (15)Molar Volume: 150.8 cm³; (16)Polarizability: 20.43×10^-24cm³; (17)Surface Tension: 50.6 dyne/cm; (18)Density: 1.658 g/cm³; (19)Flash Point: 180.2 °C; (20)Enthalpy of Vaporization: 62.18 kJ/mol; (21)Boiling Point: 374.4 °C at 760 mmHg; (22)Vapour Pressure: 8.36E-06 mmHg at 25°C; (23)Exact Mass: 248.945912; (24)MonoIsotopic Mass: 248.945912; (25)Topological Polar Surface Area: 68.5; (26)Heavy Atom Count: 12; (27)Complexity: 247.

What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: CC1=C(C=CC(=C1)Br)S(=O)(=O)N
(2)InChI: InChI=1S/C7H8BrNO2S/c1-5-4-6(8)2-3-7(5)12(9,10)11/h2-4H,1H3,(H2,9,10,11)
(3)InChIKey: BTSVWIADDUQGGP-UHFFFAOYSA-N