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876316-36-8

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Basic Information
CAS No.: 876316-36-8
Name: 1-Methyl-1H-indole-4-sulfonyl chloride
Molecular Structure:
Molecular Structure of 876316-36-8 (1-Methyl-1H-indole-4-sulfonyl chloride)
Formula: C9H8ClNO2S
Molecular Weight: 229.68332
Synonyms: 1-Methyl-1H-indole-4-sulfonylchloride;1-Methylindole-4-sulfonyl chloride;
Density: 1.43g/cm3
Melting Point: 94 °C
Boiling Point: 382.9 °C at 760 mmHg
Flash Point: 185.4 °C
Hazard Symbols: CorrosiveC
PSA: 47.45000
LogP: 3.18660
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Specification

The 1H-Indole-4-sulfonylchloride, 1-methyl-, with CAS registry number 876316-36-8, has the systematic name of 1-methyl-1H-indole-4-sulfonyl chloride. Besides this, it is also called chloro(1-methylindol-4-yl)sulfone. And the chemical formula of this chemical is C9H8ClNO2S.

Physical properties of 1H-Indole-4-sulfonylchloride, 1-methyl-: (1)ACD/LogP: 2.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.31; (4)ACD/LogD (pH 7.4): 2.31; (5)ACD/BCF (pH 5.5): 33.48; (6)ACD/BCF (pH 7.4): 33.48; (7)ACD/KOC (pH 5.5): 429.58; (8)ACD/KOC (pH 7.4): 429.58; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 47.45 Å2; (13)Index of Refraction: 1.631; (14)Molar Refractivity: 57.04 cm3; (15)Molar Volume: 159.9 cm3; (16)Polarizability: 22.61×10-24cm3; (17)Surface Tension: 51.6 dyne/cm; (18)Density: 1.43 g/cm3; (19)Flash Point: 185.4 °C; (20)Enthalpy of Vaporization: 60.66 kJ/mol; (21)Boiling Point: 382.9 °C at 760 mmHg; (22)Vapour Pressure: 1.01E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: ClS(=O)(=O)c2cccc1c2ccn1C
(2)InChI: InChI=1/C9H8ClNO2S/c1-11-6-5-7-8(11)3-2-4-9(7)14(10,12)13/h2-6H,1H3
(3)InChIKey: HFWFOJFQXZBLAU-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C9H8ClNO2S/c1-11-6-5-7-8(11)3-2-4-9(7)14(10,12)13/h2-6H,1H3
(5)Std. InChIKey: HFWFOJFQXZBLAU-UHFFFAOYSA-N