5-fluoro-1-benzothiophene-2-carbonyl chloride

• ChemBase ID: 45132
• Molecular Formular: C9H4ClFOS
• Molecular Mass: 214.6438632
• Monoisotopic Mass: 213.96554165
• SMILES: c1(sc2c(c1)cc(cc2)F)C(=O)Cl
• Canonical SMILES: Fc1ccc2c(c1)cc(s2)C(=O)Cl
• InChI: InChI=1S/C9H4ClFOS/c10-9(12)8-4-5-3-6(11)1-2-7(5)13-8/h1-4H
• InChIKey: ZKGYNEVYYSCZJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1-benzothiophene-2-carbonyl chloride
• IUPAC Traditional name: 5-fluoro-1-benzothiophene-2-carbonyl chloride
• Synonyms: 5-Fluoro-1-benzothiophene-2-carbonyl chloride

Database IDs

• MDL Number: MFCD12922700
• PubChem SID: 162049895
• PubChem CID: 45588388

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3153245
• LogD (pH = 7.4): 3.3153245
• Log P: 3.3153245
• Molar Refractivity: 50.5133 cm^3
• Polarizability: 19.971775 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92 °C; 90-92°C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%