Product Name

  • Name

    2-AMINO-6-METHYL-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBONITRILE

  • EINECS
  • CAS No. 42225-04-7
  • Article Data8
  • CAS DataBase
  • Density 1.22 g/cm3
  • Solubility
  • Melting Point 147 - 149 ºC
  • Formula C10H12N2S
  • Boiling Point 392.8 °C at 760 mmHg
  • Molecular Weight 192.285
  • Flash Point 191.4 °C
  • Transport Information
  • Appearance Solid
  • Safety 26-36/37/39
  • Risk Codes  Xn:Harmful;
  • Molecular Structure Molecular Structure of 42225-04-7 (2-AMINO-6-METHYL-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBONITRILE)
  • Hazard Symbols IrritantXi
  • Synonyms 2-Amino-3-cyano-4,5,6,7-tetrahydro-6-methylbenzo[b]thiophene;2-Amino-3-cyano-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophene;2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;Benzo[b]thiophene-3-carbonitrile, 2-amino-4,5,6,7-tetrahydro-6-methyl-;
  • PSA 78.05000
  • LogP 2.90798

Benzo[b]thiophene-3-carbonitrile,2-amino-4,5,6,7-tetrahydro-6-methyl- Specification

The Benzo[b]thiophene-3-carbonitrile,2-amino-4,5,6,7-tetrahydro-6-methyl-, with the CAS registry number 42225-04-7, has the systematic name of 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile. And the molecular formula of this chemical is C10H12N2S. It is a kind of harmful organics, and it is also called 2-Amino-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile.

The physical properties of Benzo[b]thiophene-3-carbonitrile,2-amino-4,5,6,7-tetrahydro-6-methyl- are as following: (1)ACD/LogP: 3.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.26; (4)ACD/LogD (pH 7.4): 3.26; (5)ACD/BCF (pH 5.5): 176.43; (6)ACD/BCF (pH 7.4): 176.43; (7)ACD/KOC (pH 5.5): 1411.57; (8)ACD/KOC (pH 7.4): 1411.58; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 55.27 Å2; (13)Index of Refraction: 1.607; (14)Molar Refractivity: 54.15 cm3; (15)Molar Volume: 156.8 cm3; (16)Polarizability: 21.46×10-24cm3; (17)Surface Tension: 57.1 dyne/cm; (18)Density: 1.22 g/cm3; (19)Flash Point: 191.4 °C; (20)Enthalpy of Vaporization: 64.26 kJ/mol; (21)Boiling Point: 392.8 °C at 760 mmHg; (22)Vapour Pressure: 2.23E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1c2c(sc1N)CC(CC2)C
(2)InChI: InChI=1/C10H12N2S/c1-6-2-3-7-8(5-11)10(12)13-9(7)4-6/h6H,2-4,12H2,1H3
(3)InChIKey: VDMBPDMXBJUYMB-UHFFFAOYAC

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