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Name
5-FLUORO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER
- EINECS
- CAS No. 154630-32-7
- Article Data7
- CAS DataBase
- Density 1.355 g/cm3
- Solubility
- Melting Point 80-82 °C
- Formula C10H7FO2S
- Boiling Point 308.344 °C at 760 mmHg
- Molecular Weight 210.229
- Flash Point 140.281 °C
- Transport Information
- Appearance
- Safety
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Risk Codes
Xi:;
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Molecular Structure
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Hazard Symbols
Xi
- Synonyms 5-Fluorobenzothiophene-2-carboxylicacid methyl ester;Methyl 5-fluoro-1-benzothiophene-2-carboxylate;
- PSA 54.54000
- LogP 2.82700
Benzo[b]thiophene-2-carboxylicacid, 5-fluoro-, methyl ester Specification
The Benzo[b]thiophene-2-carboxylicacid, 5-fluoro-, methyl ester, with the CAS registry number 154630-32-7, is also known as 5-Fluorobenzothiophene-2-carboxylicacid methyl ester. This chemical's molecular formula is C10H7FO2S and molecular weight is 210.22. What's more, its systematic name is methyl 5-fluoro-1-benzothiophene-2-carboxylate.
Physical properties of Benzo[b]thiophene-2-carboxylicacid, 5-fluoro-, methyl ester are: (1)ACD/LogP: 2.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 1322; (6)ACD/BCF (pH 7.4): 1322; (7)ACD/KOC (pH 5.5): 5966; (8)ACD/KOC (pH 7.4): 5966; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 54.54 Å2; (13)Index of Refraction: 1.617; (14)Molar Refractivity: 54.247 cm3; (15)Molar Volume: 155.131 cm3; (16)Polarizability: 21.505×10-24cm3; (17)Surface Tension: 47.026 dyne/cm; (18)Density: 1.355 g/cm3; (19)Flash Point: 140.281 °C; (20)Enthalpy of Vaporization: 54.901 kJ/mol; (21)Boiling Point: 308.344 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: COC(=O)c1cc2cc(F)ccc2s1
(2)InChI: InChI=1S/C10H7FO2S/c1-13-10(12)9-5-6-4-7(11)2-3-8(6)14-9/h2-5H,1H3
(3)InChIKey: KMBHCZSECUMYRF-UHFFFAOYSA-N
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