methyl 3-fluorothiophene-2-carboxylate

• ChemBase ID: 117766
• Molecular Formular: C6H5FO2S
• Molecular Mass: 160.1661032
• Monoisotopic Mass: 159.99942862
• SMILES: c1(c(ccs1)F)C(=O)OC
• Canonical SMILES: COC(=O)c1sccc1F
• InChI: InChI=1S/C6H5FO2S/c1-9-6(8)5-4(7)2-3-10-5/h2-3H,1H3
• InChIKey: UKIUEFZYSXIGPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-fluorothiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-fluorothiophene-2-carboxylate
• Synonyms: methyl 3-fluorothiophene-2-carboxylate; Methyl 3-fluoro-2-thiophenecarboxylate 3-Fluoro-2-thiophenecarboxylic acid methyl ester

Database IDs

• CAS Number: 100421-52-1
• MDL Number: MFCD16606491
• PubChem SID: 162090017
• PubChem CID: 10583081

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0323062
• LogD (pH = 7.4): 2.0323062
• Log P: 2.0323062
• Molar Refractivity: 35.1896 cm^3
• Polarizability: 13.288808 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.259

Product Information

• Purity: 95+%; 98%