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Cas Database |
| Name |
Benzo[b]thiophene,4-methyl- |
EINECS | N/A |
| CAS No. | 14315-11-8 | Density | 1.146 g/cm3 |
| PSA | 56.48000 | LogP | 6.41940 |
| Solubility | N/A | Melting Point |
-6--4 °C |
| Formula | C9H8S | Boiling Point | 243 °C at 760 mmHg |
| Molecular Weight | 148.229 | Flash Point | 72.4 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
4-Methylbenzo(b)thiophene; |
Article Data | 14 |
Benzo[b]thiophene,4-methyl- Synthetic route
- 1735-13-3
4-methylbenzo[b]thiophene-2-carboxylic acid
- 14315-11-8
4-methylbenzo[b]thiophene
| Conditions | Yield |
|---|---|
| With 1,8-diazabicyclo[5.4.0]undec-7-ene In N,N-dimethyl acetamide at 200℃; for 1h; microwave irradiation; | 100% |
- 6007-83-6
2,3-thiophenedicarboxylic acid anhydride
- 542-92-7
cyclopenta-1,3-diene
A
- 16587-47-6
6-methylbenzo[b]thiophene
B
- 14315-14-1
5-methylthianaphthene
C
- 14315-15-2
7-methyl-benzo[b]thiophene
D
- 14315-11-8
4-methylbenzo[b]thiophene
| Conditions | Yield |
|---|---|
| at 500℃; Further byproducts given. Title compound not separated from byproducts; | A n/a B n/a C 5.8% D 6.8% |
| at 500℃; under 1 - 5 Torr; Further byproducts given. Title compound not separated from byproducts; | A n/a B n/a C 5.8% D 6.8% |
| at 500℃; under 1 - 5 Torr; Further byproducts given; | A n/a B n/a C 5.8% D 6.8% |
- 611-15-4
1-methyl-2-vinyl-benzene
- 14315-11-8
4-methylbenzo[b]thiophene
| Conditions | Yield |
|---|---|
| With iron oxide-aluminium oxide; hydrogen sulfide at 600℃; |
- 51830-51-4
m-tolylsulfanyl-acetaldehyde diethylacetal
A
- 16587-47-6
6-methylbenzo[b]thiophene
B
- 14315-11-8
4-methylbenzo[b]thiophene
| Conditions | Yield |
|---|---|
| K10-ZnCl2 In gas at 300℃; Yield given. Yields of byproduct given. Title compound not separated from byproducts; | |
| With K10-ZnCl2 at 300℃; under 0.03 Torr; Yield given. Yields of byproduct given. Title compound not separated from byproducts; | |
| With phosphoric acid |
- 14315-11-8
4-methylbenzo[b]thiophene
| Conditions | Yield |
|---|---|
| With sulfur at 250℃; |
- 86119-84-8, 7664-38-2
phosphoric acid
- 51830-51-4
m-tolylsulfanyl-acetaldehyde diethylacetal
A
- 16587-47-6
6-methylbenzo[b]thiophene
B
- 14315-11-8
4-methylbenzo[b]thiophene
- 14315-11-8
4-methylbenzo[b]thiophene
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 80 percent / iodine / dioxane / 0.13 h / 180 °C / microwave irradiation 2: 100 percent / DBU / N,N-dimethyl-acetamide / 1 h / 200 °C / microwave irradiation View Scheme |
- 14315-11-8
4-methylbenzo[b]thiophene
| Conditions | Yield |
|---|---|
| palladium In toluene |
- 16587-47-6
6-methylbenzo[b]thiophene
- 14315-11-8
4-methylbenzo[b]thiophene
- 14450-24-9
6-methyl-2,3-dihydrobenzo[b]thiophene
| Conditions | Yield |
|---|---|
| mit Chrom(VI)-oxid und wasserhaltiger Essigsaeure; |
- 14315-11-8
4-methylbenzo[b]thiophene
- 79-35-6
1,1'-dichloro-2,2'-difluoroethene
| Conditions | Yield |
|---|---|
| With n-butyllithium 1.) n-hexane, diethyl ether, from 0 deg C to RT, 2.) n-hexane, diethyl ether, from 0 deg C to RT; Multistep reaction; |
Benzo[b]thiophene,4-methyl- Specification
The Benzo[b]thiophene,4-methyl-, with the CAS registry number 14315-11-8, is also known as 4-Methylbenzo(b)thiophene. This chemical's molecular formula is C9H8S and molecular weight is 148.2248. What's more, its systematic name is called 4-Methyl-1-benzothiophene.
Physical properties about Benzo[b]thiophene,4-methyl- are: (1)ACD/LogP: 4.84; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.84; (4)ACD/LogD (pH 7.4): 4.84; (5)ACD/BCF (pH 5.5): 2808.4; (6)ACD/BCF (pH 7.4): 2808.4; (7)ACD/KOC (pH 5.5): 10232.97; (8)ACD/KOC (pH 7.4): 10232.97; (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: 1.652; (14)Molar Refractivity: 47.3 cm3; (15)Molar Volume: 129.3 cm3; (16)Polarizability: 18.75×10-24 cm3; (17)Surface Tension: 43.4 dyne/cm; (18)Density: 1.146 g/cm3; (19)Flash Point: 72.4 °C; (20)Enthalpy of Vaporization: 46.05 kJ/mol; (21)Boiling Point: 243 °C at 760 mmHg; (22)Vapour Pressure: 0.0514 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: s2c1cccc(c1cc2)C
(2) InChI: InChI=1/C9H8S/c1-7-3-2-4-9-8(7)5-6-10-9/h2-6H,1H3
(3) InChIKey: RPKWIZPGQZKQKY-UHFFFAOYAA
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