-
Name
2-Thiophenecarboxylicacid,3-fluoro-,methylester(9CI)
- EINECS
- CAS No. 100421-52-1
- Article Data7
- CAS DataBase
- Density 1.324 g/cm3
- Solubility
- Melting Point 51-53 °C
- Formula C6H5FO2S
- Boiling Point 216.791 °C at 760 mmHg
- Molecular Weight 160.169
- Flash Point 84.913 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms 2-Thiophenecarboxylicacid,3-fluoro-,methylester(9CI);Methyl 3-fluorothiophene-2-carboxylate;3-Fluoro-2-thiophenecarboxylic acid methyl ester;Methyl 3-fluoro-2-thiophenecarboxylate;3-Fluoro-thiophene-2-carboxylic acid Methyl ester;2-Thiophenecarboxylicacid,3-fluoro-,Methylester
- PSA 54.54000
- LogP 1.67380
Methyl 3-fluoro-2-thiophenecarboxylate Specification
The 2-Thiophenecarboxylicacid, 3-fluoro-, methyl ester, with the CAS registry number 100421-52-1, is also known as 2-Thiophenecarboxylicacid, 3-fluoro-, methylester(9CI). It belongs to the product category of Carboxylicester. This chemical's molecular formula is C6H5FO2S and molecular weight is 160.1661. What's more, its systematic name is Methyl 3-fluorothiophene-2-carboxylate.
Physical properties about 2-Thiophenecarboxylicacid, 3-fluoro-, methyl ester are: (1)ACD/LogP: 1.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 9; (6)ACD/BCF (pH 7.4): 9; (7)ACD/KOC (pH 5.5): 166; (8)ACD/KOC (pH 7.4): 166; (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: 1.514; (14)Molar Refractivity: 36.404 cm3; (15)Molar Volume: 121.015 cm3; (16)Polarizability: 14.432×10-24 cm3; (17)Surface Tension: 38.995 dyne/cm; (18)Density: 1.324 g/cm3; (19)Flash Point: 84.913 °C; (20)Enthalpy of Vaporization: 45.316 kJ/mol; (21)Boiling Point: 216.791 °C at 760 mmHg; (22)Vapour Pressure: 0.137 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)c1sccc1F
(2) InChI: InChI=1/C6H5FO2S/c1-9-6(8)5-4(7)2-3-10-5/h2-3H,1H3
(3) InChIKey: UKIUEFZYSXIGPY-UHFFFAOYAZ
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