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56542-67-7

Basic Information
CAS No.: 56542-67-7
Name: 3-Cyanobenzene-1-sulfonyl chloride
Article Data: 9
Molecular Structure:
Molecular Structure of 56542-67-7 (3-Cyanobenzene-1-sulfonyl chloride)
Formula: C7H4ClNO2S
Molecular Weight: 201.633
Synonyms: 3-(Chlorosulfonyl)benzonitrile;3-Cyanobenzenesulfonyl chloride;3-Cyanophenylsulfonyl chloride;m-Cyanobenzenesulfonyl chloride;
EINECS: -0
Density: 1.535 g/cm3
Melting Point: 49-53 °C(lit.)
Boiling Point: 326.749 °C at 760 mmHg
Flash Point: 151.413 °C
Hazard Symbols: CorrosiveC
Risk Codes: 34-43-20/21/22
Safety: 26-36/37/39-45
Transport Information: UN 3261 8/PG 3
PSA: 66.31000
LogP: 2.56658
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Specification

The 3-Cyanobenzenesulfonyl chloride, with the CAS registry number 56542-67-7, is also called 3-Cyanobenzenesulphonyl chloride. It is a kind of moisture chemical, and belongs to the following product categories: Phenyls & Phenyl-Het; Sulphonyl Chlorides; Benzenesulfonyl chloride; Phenyls & Phenyl-Het; Sulphonyl Chlorides; Organic Building Blocks; Sulfonyl Halides; Sulfur Compounds. And the molecular formula of this chemical is C7H4ClNO2S.

The physical properties of 3-Cyanobenzenesulfonyl chloride are as following: (1)ACD/LogP: 0.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.807; (4)ACD/LogD (pH 7.4): 0.807; (5)ACD/BCF (pH 5.5): 2.419; (6)ACD/BCF (pH 7.4): 2.419; (7)ACD/KOC (pH 5.5): 65.497; (8)ACD/KOC (pH 7.4): 65.497; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 66.31 Å2; (13)Index of Refraction: 1.6; (14)Molar Refractivity: 44.968 cm3; (15)Molar Volume: 131.384 cm3; (16)Polarizability: 17.827×10-24cm3; (17)Surface Tension: 62.789 dyne/cm; (18)Density: 1.535 g/cm3; (19)Flash Point: 151.413 °C; (20)Enthalpy of Vaporization: 56.898 kJ/mol; (21)Boiling Point: 326.749 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You should be cautious while dealing with this chemical. It is harmful by inhalation, in contact with skin and if swallowed, and may cause burns and sensitization by skin contact. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(cc(c1)S(=O)(=O)Cl)C#N
(2)InChI: InChI=1/C7H4ClNO2S/c8-12(10,11)7-3-1-2-6(4-7)5-9/h1-4H
(3)InChIKey: BHNRGBRMCNHNQD-UHFFFAOYAH