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503424-79-1

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Basic Information
CAS No.: 503424-79-1
Name: (3-Methyl-1-benzothien-5-yl)acetonitrile
Molecular Structure:
Molecular Structure of 503424-79-1 ((3-Methyl-1-benzothien-5-yl)acetonitrile)
Formula: C11H9NS
Molecular Weight: 187.265
Synonyms: 2-(3-Methyl-1-benzothiophen-5-yl)acetonitrile;
Density: 1.204 g/cm3
Boiling Point: 354.5 °C at 760 mmHg
Flash Point: 168.2 °C
PSA: 52.03000
LogP: 3.27578
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    (3-Methyl-1-benzothien-5-yl)acetonitrile

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  • (3-Methyl-1-benzothien-5-yl)acetonitrile

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    503424-79-1

    (3-Methyl-1-benzothien-5-yl)acetonitrile

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Specification

The (3-Methyl-1-benzothien-5-yl)acetonitrile has CAS registry number 503424-79-1. This chemical's molecular formula is C11H9NS and molecular weight is 187.2609. What's more, its IUPAC name is 2-(3-Methyl-1-benzothiophen-5-yl)acetonitrile.

Physical properties about (3-Methyl-1-benzothien-5-yl)acetonitrile are: (1)ACD/LogP: 4.07; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 52.03 Å2; (7)Index of Refraction: 1.65; (8)Molar Refractivity: 56.76 cm3; (9)Molar Volume: 155.5 cm3; (10)Polarizability: 22.5×10-24 cm3; (11)Surface Tension: 51.6 dyne/cm; (12)Density: 1.204 g/cm3; (13)Flash Point: 168.2 °C; (14)Enthalpy of Vaporization: 59.96 kJ/mol; (15)Boiling Point: 354.5 °C at 760 mmHg; (16)Vapour Pressure: 3.33E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: N#CCc2cc1c(scc1C)cc2
(2) InChI: InChI=1/C11H9NS/c1-8-7-13-11-3-2-9(4-5-12)6-10(8)11/h2-3,6-7H,4H2,1H3
(3) InChIKey: XRHHNJVDTJROLI-UHFFFAOYAB