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| CAS No.: | 83656-84-2 |
|---|---|
| Name: | 2-methylbenzo[b]naphtho[2,3-d]thiophene |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C17H12S |
| Molecular Weight: | 248.348 |
| Synonyms: | Benzo[b]naphtho[2,3]thiophene, 2-methyl; |
| Density: | 1.257 g/cm3 |
| Boiling Point: | 446.5 °C at 760 mmHg |
| Flash Point: | 168.8 °C |
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Specification
The Benzo(b)naphtho(2,3-d)thiophene, 2-methyl-, with the CAS registry number 83656-84-2, is also known as Benzo[b]naphtho[2,3]thiophene, 2-methyl. This chemical's molecular formula is C17H12S and molecular weight is 248.3422. What's more, its systematic name is called 2-Methylbenzo[b]naphtho[2,3-d]thiophene.
Physical properties about Benzo(b)naphtho(2,3-d)thiophene, 2-methyl- are: (1)ACD/LogP: 6.07; (2)#of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.07; (4)ACD/LogD (pH 7.4): 6.07; (5)ACD/BCF (pH 5.5): 24198.54; (6)ACD/BCF (pH 7.4): 24198.54; (7)ACD/KOC (pH 5.5): 47808.11; (8)ACD/KOC (pH 7.4): 47808.11; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 28.24 Å2; (13)Index of Refraction: 1.781; (14)Molar Refractivity: 82.98 cm3; (15)Molar Volume: 197.5 cm3; (16)Polarizability: 32.89×10-24 cm3; (17)Surface Tension: 55.6 dyne/cm; (18)Density: 1.257 g/cm3; (19)Flash Point: 168.8 °C; (20)Enthalpy of Vaporization: 67.76 kJ/mol; (21)Boiling Point: 446.5 °C at 760 mmHg; (22)Vapour Pressure: 9.54E-08 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: s2c1ccc(cc1c3c2cc4c(c3)cccc4)C
(2) InChI: InChI=1/C17H12S/c1-11-6-7-16-14(8-11)15-9-12-4-2-3-5-13(12)10-17(15)18-16/h2-10H,1H3
(3) InChIKey: LJJIWDOMGATCMS-UHFFFAOYAK