methyl 5-fluoro-1-benzothiophene-2-carboxylate

• ChemBase ID: 43725
• Molecular Formular: C10H7FO2S
• Molecular Mass: 210.2247832
• Monoisotopic Mass: 210.01507868
• SMILES: c1(sc2c(c1)cc(cc2)F)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c(s1)ccc(c2)F
• InChI: InChI=1S/C10H7FO2S/c1-13-10(12)9-5-6-4-7(11)2-3-8(6)14-9/h2-5H,1H3
• InChIKey: KMBHCZSECUMYRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-fluoro-1-benzothiophene-2-carboxylate
• IUPAC Traditional name: methyl 5-fluoro-1-benzothiophene-2-carboxylate
• Synonyms: 5-Fluoro-2-(methoxycarbonyl)benzo[b]thiophene; Methyl 5-fluorobenzo[b]thiophene-2-carboxylate; Methyl 5-fluoro-1-benzothiophene-2-carboxylate

Database IDs

• CAS Number: 154630-32-7
• MDL Number: MFCD07371535
• PubChem SID: 162048488
• PubChem CID: 22473847

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: 20.618746 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82 °C; 80-82°C
• Partition Coefficient: 2.817

Safety Information

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

Product Information

• Purity: >95%; 95+%