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| CAS No.: | 84258-61-7 |
|---|---|
| Name: | 4-methylbenzo[b]naphtho[1,2-d]thiophene |
| Molecular Structure: | |
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| Formula: | C17H12S |
| Molecular Weight: | 248.348 |
| Synonyms: | Benzo[b]naphtho[1,2]thiophene, 4-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(1,2-d)thiophene, 4-methyl-, with the CAS registry number 84258-61-7, is also known as Benzo[b]naphtho[1,2]thiophene, 4-methyl. This chemical's molecular formula is C17H12S and molecular weight is 248.3422. What's more, its systematic name and its IUPAC name are the same which is called 4-Methylbenzo[b]naphtho[1,2-d]thiophene.
Physical properties about Benzo(b)naphtho(1,2-d)thiophene, 4-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)Surface Tension: 55.6 dyne/cm; (17)Density: 1.257 g/cm3; (18)Flash Point: 168.8 °C; (19)Enthalpy of Vaporization: 67.76 kJ/mol; (20)Boiling Point: 446.5 °C at 760 mmHg; (21)Vapour Pressure: 9.54E-08 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: s3c2ccc1c(cccc1c2c4c3cccc4)C
(2) InChI: InChI=1/C17H12S/c1-11-5-4-7-13-12(11)9-10-16-17(13)14-6-2-3-8-15(14)18-16/h2-10H,1H3
(3) InChIKey: LZLSFQYPDPVVKN-UHFFFAOYAZ