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81630-83-3

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Basic Information
CAS No.: 81630-83-3
Name: 5-Chloroindole-3-acetonitrile
Article Data: 11
Molecular Structure:
Molecular Structure of 81630-83-3 (5-Chloroindole-3-acetonitrile)
Formula: C10H7ClN2
Molecular Weight: 190.632
Synonyms: 1H-Indole-3-acetonitrile, 5-chloro-;
Density: 1.361 g/cm3
Boiling Point: 406.517 °C at 760 mmHg
Flash Point: 199.655 °C
PSA: 39.58000
LogP: 2.88738
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Specification

The 5-Chloroindole-3-acetonitrile, with the CAS registry number of 81630-83-3, is also known as 1H-Indole-3-acetonitrile, 5-chloro-. This chemical's molecular formula is C10H7ClN2 and molecular weight is 190.62898. What's more, its IUPAC name is 2-(5-Chloro-1H-indol-3-yl)acetonitrile.

Physical properties about the 5-Chloroindole-3-acetonitrile are: (1)ACD/LogP: 3.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 26; (6)ACD/BCF (pH 7.4): 26; (7)ACD/KOC (pH 5.5): 356; (8)ACD/KOC (pH 7.4): 356; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 39.58 Å2; (13)Index of Refraction: 1.68; (14)Molar Refractivity: 52.886 cm3; (15)Molar Volume: 140.023 cm3; (16)Surface Tension: 61.095 dyne/cm; (17)Density: 1.361 g/cm3; (18)Flash Point: 199.655 °C; (19)Enthalpy of Vaporization: 65.826 kJ/mol; (20)Boiling Point: 406.517 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Clc1cc2c(cc1)ncc2CC#N
(2) InChI: InChI=1/C10H7ClN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3H2
(3) InChIKey: UHFZUNGNGGEESB-UHFFFAOYAR