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| CAS No.: | 23799-60-2 |
|---|---|
| Name: | 5-CHLOROTHIANAPHTHENE-3-ACETONITRILE |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C10H6ClNS |
| Molecular Weight: | 207.683 |
| Synonyms: | 5-Chlorothianaphthene-3-acetonitrile; |
| Density: | 1.373 g/cm3 |
| Melting Point: | 133 °C |
| Boiling Point: | 373.5 °C at 760 mmHg |
| Flash Point: | 179.7 °C |
| Hazard Symbols: | R22:Harmful if swallowed.; R36/37/38:Irritating to eyes, respiratory system and skin.; |
| Risk Codes: | 22-36/37/38 |
| Safety: | 26-36 |
| PSA: | 52.03000 |
| LogP: | 3.62078 |
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Specification
The Benzo[b]thiophene-3-acetonitrile,5-chloro-, with the CAS registry number 23799-60-2, is also known as 5-Chlorothianaphthene-3-acetonitrile. This chemical's molecular formula is C10H6ClNS and molecular weight is 207.6793. What's more, its systematic name is called (5-Chloro-1-benzothiophen-3-yl)acetonitrile.
Physical properties about Benzo[b]thiophene-3-acetonitrile,5-chloro- are: (1)ACD/LogP: 4.21; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.21; (4)ACD/LogD (pH 7.4): 4.21; (5)ACD/BCF (pH 5.5): 925.52; (6)ACD/BCF (pH 7.4): 925.52; (7)ACD/KOC (pH 5.5): 4623.15; (8)ACD/KOC (pH 7.4): 4623.15; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 52.03 Å2; (13)Index of Refraction: 1.675; (14)Molar Refractivity: 56.83 cm3; (15)Molar Volume: 151.1 cm3; (16)Polarizability: 22.53×10-24 cm3; (17)Surface Tension: 56.7 dyne/cm; (18)Density: 1.373 g/cm3; (19)Flash Point: 179.7 °C; (20)Enthalpy of Vaporization: 62.08 kJ/mol; (21)Boiling Point: 373.5 °C at 760 mmHg; (22)Vapour Pressure: 8.89E-06 mmHg at 25 °C; (23)Melting Point: 133 °C.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. It is harmful if swallowed. Therefore, you should wear suitable protective clothing. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: Clc2cc1c(scc1CC#N)cc2
(2) InChI: InChI=1/C10H6ClNS/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6H,3H2
(3) InChIKey: JTPXNKOVUOJIKL-UHFFFAOYAZ