1-benzofuran-3-carbonyl chloride

• ChemBase ID: 77949
• Molecular Formular: C9H5ClO2
• Molecular Mass: 180.5878
• Monoisotopic Mass: 179.99780708
• SMILES: o1c2c(cccc2)c(c1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1coc2c1cccc2
• InChI: InChI=1S/C9H5ClO2/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5H
• InChIKey: YUHWSRVMUQSCNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzofuran-3-carbonyl chloride
• IUPAC Traditional name: 1-benzofuran-3-carbonyl chloride
• Synonyms: 1-Benzofuran-3-carbonyl chloride; Benzo[b]furan-3-carbonyl chloride; 1-benzofuran-3-carbonyl chloride

Database IDs

• CAS Number: 111964-21-7
• MDL Number: MFCD11841066
• PubChem SID: 162042790
• PubChem CID: 13024720

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3232818
• LogD (pH = 7.4): 2.3232818
• Log P: 2.3232818
• Molar Refractivity: 46.0138 cm^3
• Polarizability: 18.457403 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.126

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%; 97%