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3-Bromo-(1-phenylsulfonyl)indole

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Name

3-Bromo-(1-phenylsulfonyl)indole

EINECS N/A
CAS No. 99655-68-2 Density 1.55 g/cm3
PSA 47.45000 LogP 4.72160
Solubility N/A Melting Point 122-126 °C(lit.)
Formula C14H10BrNO2S Boiling Point 498 °C at 760 mmHg
Molecular Weight 336.209 Flash Point 255 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 22
Molecular Structure Molecular Structure of 99655-68-2 (3-BROMO-1-(PHENYLSULFONYL)-1H-INDOLE) Hazard Symbols HarmfulXn
Synonyms

1H-Indole, 3-bromo-1-(phenylsulfonyl)-;

Article Data 18

3-Bromo-(1-phenylsulfonyl)indole Specification

The 3-Bromo-1-(phenylsulphonyl)-1H-indole, with the CAS registry number 99655-68-2, is also known as 1H-Indole, 3-bromo-1-(phenylsulfonyl)-. It belongs to the product category of Indoles and Derivatives. This chemical's molecular formula is C14H10BrNO2S and molecular weight is 334.961562. Its IUPAC name is called 1-(benzenesulfonyl)-3-bromoindole. 

Physical properties of 3-Bromo-1-(phenylsulphonyl)-1H-indole: (1)ACD/LogP: 4.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.48; (4)ACD/LogD (pH 7.4): 4.48; (5)ACD/BCF (pH 5.5): 1505.98; (6)ACD/BCF (pH 7.4): 1505.98; (7)ACD/KOC (pH 5.5): 6550.6; (8)ACD/KOC (pH 7.4): 6550.6; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.669; (13)Molar Refractivity: 80.68 cm3; (14)Molar Volume: 216.1 cm3; (15)Surface Tension: 55.2 dyne/cm; (16)Density: 1.55 g/cm3; (17)Flash Point: 255 °C; (18)Enthalpy of Vaporization: 76.6 kJ/mol; (19)Boiling Point: 498 °C at 760 mmHg; (20)Vapour Pressure: 4.73E-10 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health. It is harmful if swallowed. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=CC=CC=C32)Br
(2)InChI: InChI=1S/C14H10BrNO2S/c15-13-10-16(14-9-5-4-8-12(13)14)19(17,18)11-6-2-1-3-7-11/h1-10H
(3)InChIKey: MXPFKHHDXIJNDX-UHFFFAOYSA-N

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