CAS No.98768-71-9,4-BROMO-N-(3-CHLOROPROPYL)BENZENESULPHONAMIDE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	98768-71-9
Name:	4-BROMO-N-(3-CHLOROPROPYL)BENZENESULPHONAMIDE

Formula:	C₉H₁₁BrClNO₂S
Molecular Weight:	312.6111
Synonyms:	4-Bromo-N-(3-chloropropyl)benzenesulphonamide;
Density:	1.558 g/cm³
Melting Point:	88-90 °C
Boiling Point:	404.7 °C at 760 mmHg
Flash Point:	198.5 °C
Hazard Symbols:	Xi
PSA:	54.55000
LogP:	3.82800

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- China (Mainland)(14)
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Specification

The 4-Bromo-N-(3-chloropropyl)benzenesulfonamide, with its CAS registry number 98768-71-9, could be called as benzenesulfonamide, 4-bromo-N-(3-chloropropyl)-. And it has the molecular formula of C₉H₁₁BrClNO₂S and the molecular weight of 312.61. Besides, it belongs to the product categories which include Blocks; Bromides; Sulfonamides. When you are dealing with this chemical, you should be careful. This is irritant and may cause inflammation to the skin or other mucous membranes.

The characteristics of 4-Bromo-N-(3-chloropropyl)benzenesulfonamide are as follows: (1)ACD/LogP: 2.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.99; (4)ACD/LogD (pH 7.4): 2.99; (5)ACD/BCF (pH 5.5): 110.86; (6)ACD/BCF (pH 7.4): 110.8; (7)ACD/KOC (pH 5.5): 1012.18; (8)ACD/KOC (pH 7.4): 1011.67; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 45.76 Å²; (13)Index of Refraction: 1.568; (14)Molar Refractivity: 65.66 cm³; (15)Molar Volume: 200.6 cm³; (16)Polarizability: 26.03×10^-24cm³; (17)Surface Tension: 45.7 dyne/cm; (18)Density: 1.558 g/cm³; (19)Flash Point: 198.5 °C; (20)Enthalpy of Vaporization: 65.62 kJ/mol; (21)Boiling Point: 404.7 °C at 760 mmHg; (22)Vapour Pressure: 9.28E-07 mmHg at 25°C; (23)Exact Mass: 310.93824; (24)MonoIsotopic Mass: 310.93824; (25)Topological Polar Surface Area: 54.6; (26)Heavy Atom Count: 15; (27)Complexity: 270; (28)Covalently-Bonded Unit Count: 1; (29)Feature 3D Acceptor Count: 2; (30)Feature 3D Donor Count: 1; (31)Feature 3D Hydrophobe Count: 1; (32)Feature 3D Ring Count: 1; (33)Effective Rotor Count: 5; (34)Conformer Sampling RMSD: 0.6.

What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1S(=O)(=O)NCCCCl)Br
(2)InChI: InChI=1S/C9H11BrClNO2S/c10-8-2-4-9(5-3-8)15(13,14)12-7-1-6-11/h2-5,12H,1,6-7H2
(3)InChIKey: RSRQIXOUDJOCFX-UHFFFAOYSA-N