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| CAS No.: | 4651-91-6 |
|---|---|
| Name: | 2-AMINO-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBONITRILE |
| Article Data: | 86 |
| Molecular Structure: | |
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| Formula: | C9H10N2S |
| Molecular Weight: | 178.258 |
| Synonyms: | IFLAB-BB F0016-0385;CHEMBRDG-BB 3000460;BIO-FARMA BF000441;AURORA 23331;BUTTPARK 58\40-71;ART-CHEM-BB B000460;ASISCHEM N16411;2-AMINO-3-CYANO-4,5,6,7-TETRAHYDROBENZO(B)THIOPHENE |
| EINECS: | 225-085-3 |
| Density: | 1.27 g/cm3 |
| Melting Point: | 151-153 °C |
| Boiling Point: | 398.1 °C at 760 mmHg |
| Flash Point: | 194.6 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 78.05000 |
| LogP: | 2.66198 |
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Specification
This chemical is called 2-Amino-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carbonitrile, and its CAS registry number is 4651-91-6. With the molecular formula of C9H10N2S, its molecular weight is 178.25. Additionally, its product category is Aromatic Nitriles.
Other characteristics of the 2-Amino-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carbonitrile can be summarised as followings: (1)ACD/LogP: 2.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.77; (4)ACD/LogD (pH 7.4): 2.77; (5)ACD/BCF (pH 5.5): 74.58; (6)ACD/BCF (pH 7.4): 74.58; (7)ACD/KOC (pH 5.5): 762.1; (8)ACD/KOC (pH 7.4): 762.11; (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: 1.627; (14)Molar Refractivity: 49.54 cm3; (15)Molar Volume: 139.7 cm3; (16)Polarizability: 19.64×10-24cm3; (17)Surface Tension: 62.5 dyne/cm; (18)Density: 1.27 g/cm3; (19)Flash Point: 194.6 °C; (20)Enthalpy of Vaporization: 64.87 kJ/mol; (21)Boiling Point: 398.1 °C at 760 mmHg; (22)Vapour Pressure: 1.51E-06 mmHg at 25°C.
Uses of this chemical: The 2-Amino-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carbonitrile could react with carbon disulfide, and obtain the 5,6,7,8-tetrahydro-1H-benzo[4,5]thieno[2,3-d]pyrimidine-2,4-dithione. This reaction needs the reagent of pyridine. The yield is 35 %. In addition, this reaction should be taken for 4 hours. The other condition is heating.
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When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: N#Cc1c2c(sc1N)CCCC2
2.InChI: InChI=1/C9H10N2S/c10-5-7-6-3-1-2-4-8(6)12-9(7)11/h1-4,11H2
3.InChIKey: ADHVMGAFAKSNOM-UHFFFAOYAI