2-(1-benzofuran-3-yl)acetyl chloride

• ChemBase ID: 88038
• Molecular Formular: C10H7ClO2
• Molecular Mass: 194.61438
• Monoisotopic Mass: 194.01345714
• SMILES: o1cc(c2c1cccc2)CC(=O)Cl
• Canonical SMILES: ClC(=O)Cc1coc2c1cccc2
• InChI: InChI=1S/C10H7ClO2/c11-10(12)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6H,5H2
• InChIKey: HDUZJCZRUHHTNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzofuran-3-yl)acetyl chloride
• IUPAC Traditional name: 2-(1-benzofuran-3-yl)acetyl chloride
• Synonyms: benzo[b]furan-3-ylacetyl chloride; Benzo[b]furan-3-ylacetyl chloride 97%

Database IDs

• CAS Number: 857283-98-8
• MDL Number: MFCD08271903
• PubChem SID: 162075078
• PubChem CID: 7537529

CALCULATED PROPERTIES

• Acid pKa: 12.3454075
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.303447
• LogD (pH = 7.4): 2.3034422
• Log P: 2.3034472
• Molar Refractivity: 50.0652 cm^3
• Polarizability: 20.308979 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Store under Argon/Moisture Sensitive

Product Information

• Purity: 97%