methyl 4-fluoro-1-benzothiophene-2-carboxylate

• ChemBase ID: 41464
• Molecular Formular: C10H7FO2S
• Molecular Mass: 210.2247832
• Monoisotopic Mass: 210.01507868
• SMILES: c1(cc2c(s1)cccc2F)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1)c(F)ccc2
• InChI: InChI=1S/C10H7FO2S/c1-13-10(12)9-5-6-7(11)3-2-4-8(6)14-9/h2-5H,1H3
• InChIKey: SPZLAMSTAIFDBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-fluoro-1-benzothiophene-2-carboxylate
• IUPAC Traditional name: methyl 4-fluoro-1-benzothiophene-2-carboxylate
• Synonyms: Methyl 4-fluoro-1-benzothiophene-2-carboxylate; Methyl 4-fluorobenzo[b]thiophene-2-carboxylate; Methyl 4-fluoro-1-benzothiophene-2-carboxylate

Database IDs

• CAS Number: 220180-55-2
• MDL Number: MFCD06200964
• PubChem SID: 162046227
• PubChem CID: 2783209

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.127889
• LogD (pH = 7.4): 3.127889
• Log P: 3.127889
• Molar Refractivity: 51.4239 cm^3
• Polarizability: 20.621752 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98 °C; 96-98°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%