1-(5-chloro-1-benzofuran-2-yl)ethan-1-one

• ChemBase ID: 234656
• Molecular Formular: C10H7ClO2
• Molecular Mass: 194.61438
• Monoisotopic Mass: 194.01345714
• SMILES: c1(oc2c(c1)cc(cc2)Cl)C(=O)C
• Canonical SMILES: Clc1ccc2c(c1)cc(o2)C(=O)C
• InChI: InChI=1S/C10H7ClO2/c1-6(12)10-5-7-4-8(11)2-3-9(7)13-10/h2-5H,1H3
• InChIKey: CRKKDXCKRYPNFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-1-benzofuran-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-chloro-1-benzofuran-2-yl)ethanone
• Synonyms: 1-(5-chloro-1-benzofuran-2-yl)ethan-1-one

Database IDs

• CAS Number: 1646-32-8
• MDL Number: MFCD00661909
• PubChem SID: 164290566
• PubChem CID: 2807014

CALCULATED PROPERTIES

• Acid pKa: 14.241988
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2140625
• LogD (pH = 7.4): 2.2140625
• Log P: 2.2140625
• Molar Refractivity: 49.9842 cm^3
• Polarizability: 20.311691 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.911

Product Information

• Purity: 95%