1-benzofuran-5-carbonyl chloride

• ChemBase ID: 80539
• Molecular Formular: C9H5ClO2
• Molecular Mass: 180.5878
• Monoisotopic Mass: 179.99780708
• SMILES: o1c2c(cc(cc2)C(=O)Cl)cc1
• Canonical SMILES: ClC(=O)c1ccc2c(c1)cco2
• InChI: InChI=1S/C9H5ClO2/c10-9(11)7-1-2-8-6(5-7)3-4-12-8/h1-5H
• InChIKey: HVLITELPDNDMFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzofuran-5-carbonyl chloride
• IUPAC Traditional name: 1-benzofuran-5-carbonyl chloride
• Synonyms: 1-benzofuran-5-carbonyl chloride

Database IDs

• CAS Number: 56540-70-6
• MDL Number: MFCD03659699
• PubChem SID: 162067659
• PubChem CID: 2776268

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: 18.4487 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%