2-Amino-4,5,6,7-tetrahydro-7-oxobenzo[b]thiophene-3-carbonitrile supplier

Name
2-Amino-4,5,6,7-tetrahydro-7-oxobenzo[b]thiophene-3-carbonitrile
EINECS
CAS No. 98899-30-0
Density 1.404 g/cm³
Solubility
Melting Point 212-215 °C
Formula C₉H₈N₂OS
Boiling Point 473.562 °C at 760 mmHg
Molecular Weight 192.241
Flash Point 240.202 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2-amino-7-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;
PSA 95.12000
LogP 2.30218

2-Amino-4,5,6,7-tetrahydro-7-oxobenzo[b]thiophene-3-carbonitrile Specification

The 2-Amino-4,5,6,7-tetrahydro-7-oxobenzo[b]thiophene-3-carbonitrile, with the CAS registry number 98899-30-0, is also called 2-amino-7-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₉H₈N₂OS.

The characteristics of 2-Amino-4,5,6,7-tetrahydro-7-oxobenzo[b]thiophene-3-carbonitrile are as followings: (1)ACD/LogP: -0.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 7; (6)ACD/BCF (pH 7.4): 7; (7)ACD/KOC (pH 5.5): 145; (8)ACD/KOC (pH 7.4): 145; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 95.12 Å²; (13)Index of Refraction: 1.646; (14)Molar Refractivity: 49.664 cm³; (15)Molar Volume: 136.891 cm³; (16)Polarizability: 19.688×10^-24cm³; (17)Surface Tension: 71.623 dyne/cm; (18)Density: 1.404 g/cm³; (19)Flash Point: 240.202 °C; (20)Enthalpy of Vaporization: 73.672 kJ/mol; (21)Boiling Point: 473.562 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C2CCCc1c2sc(N)c1C#N
(2)InChI: InChI=1/C9H8N2OS/c10-4-6-5-2-1-3-7(12)8(5)13-9(6)11/h1-3,11H2
(3)InChIKey: XMZNDMVUUNFZEB-UHFFFAOYAI

Product Name

2-Amino-4,5,6,7-tetrahydro-7-oxobenzo[b]thiophene-3-carbonitrile

2-Amino-4,5,6,7-tetrahydro-7-oxobenzo[b]thiophene-3-carbonitrile Specification

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