5-chloro-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 88121
• Molecular Formular: C8H5ClO2
• Molecular Mass: 168.5771
• Monoisotopic Mass: 167.99780708
• SMILES: O1CC(=O)c2cc(ccc12)Cl
• Canonical SMILES: Clc1ccc2c(c1)C(=O)CO2
• InChI: InChI=1S/C8H5ClO2/c9-5-1-2-8-6(3-5)7(10)4-11-8/h1-3H,4H2
• InChIKey: QQCUCXUMVSGDJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 5-chloro-2H-1-benzofuran-3-one
• Synonyms: 5-Chlorobenzofuran-3-one; 5-chloro-2,3-dihydro-1-benzofuran-3-one; 5-CHLORO-BENZOFURAN-3-ONE; 5-Chloro-2,3-dihydrobenzo[b]furan-3-one; 5-Chlorobenzo[b]furan-3(2H)-one

Database IDs

• CAS Number: 3261-05-0
• MDL Number: MFCD00091066
• PubChem SID: 162104540
• PubChem CID: 3711352

CALCULATED PROPERTIES

• Acid pKa: 8.004513
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6772406
• LogD (pH = 7.4): 1.5823226
• Log P: 1.6785958
• Molar Refractivity: 41.1697 cm^3
• Polarizability: 15.916402 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 2.113

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 98%