CAS No.703-12-8,4-BROMO-N-METHYL-BENZENESULFONAMIDE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	703-12-8
Name:	4-BROMO-N-METHYL-BENZENESULFONAMIDE
Article Data:	38

Formula:	C₇H₈BrNO₂S
Molecular Weight:	250.116
Synonyms:	Benzenesulfonamide,p-bromo-N-methyl- (7CI,8CI);4-Bromo-N-methylbenzenesulfonamide;N-Methyl-4-bromobenzenesulfonamide;N-Methyl-p-bromobenzenesulfonamide;NSC400647;p-Bromo-N-methylbenzenesulfonamide;4-bromo-N-methylbenzenesulfonamide;benzenesulfonamide, 4-bromo-N-methyl-;
Density:	1.601 g/cm³
Melting Point:	70-72
Boiling Point:	330.3 °C at 760 mmHg
Flash Point:	153.6 °C
Hazard Symbols:	Xi,Xn
Risk Codes:	22
PSA:	54.55000
LogP:	2.82890

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Specification

The Benzenesulfonamide,4-bromo-N-methyl-, with the CAS registry number 703-12-8, has the systematic name and IUPAC name of 4-bromo-N-methylbenzenesulfonamide. It belongs to the following product categories: Blocks; Bromides; Sulfonamides; Aryl; Organohalides; Sulfonamide. And the molecular formula of the chemical is C₇H₈BrNO₂S.

The characteristics of Benzenesulfonamide,4-bromo-N-methyl- are as followings: (1)ACD/LogP: 2.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.01; (4)ACD/LogD (pH 7.4): 2.01; (5)ACD/BCF (pH 5.5): 19.71; (6)ACD/BCF (pH 7.4): 19.7; (7)ACD/KOC (pH 5.5): 293.97; (8)ACD/KOC (pH 7.4): 293.91; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.76 Å²; (13)Index of Refraction: 1.574; (14)Molar Refractivity: 51.56 cm³; (15)Molar Volume: 156.2 cm³; (16)Polarizability: 20.44×10^-24cm³; (17)Surface Tension: 44.1 dyne/cm; (18)Density: 1.601 g/cm³; (19)Flash Point: 153.6 °C; (20)Enthalpy of Vaporization: 57.29 kJ/mol; (21)Boiling Point: 330.3 °C at 760 mmHg; (22)Vapour Pressure: 0.000167 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(=O)(c1ccc(Br)cc1)NC
(2)InChI: InChI=1/C7H8BrNO2S/c1-9-12(10,11)7-4-2-6(8)3-5-7/h2-5,9H,1H3
(3)InChIKey: ZAHMEHGOFNLRQN-UHFFFAOYAL

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	562mg/kg (562mg/kg)		Journal of Medicinal Chemistry. Vol. 8, Pg. 548, 1965.