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Name |
Benzo[b]thiophene-3-carbonitrile,2-amino-4,5,6,7-tetrahydro-6-methyl- |
EINECS | N/A |
CAS No. | 42225-04-7 | Density | 1.22 g/cm3 |
PSA | 78.05000 | LogP | 2.90798 |
Solubility | N/A | 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 | N/A | Appearance | Solid |
Safety | 26-36/37/39 | Risk Codes |
Xn:Harmful; |
Molecular Structure | Hazard Symbols | Xi | |
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-; |
Article Data | 8 |
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