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

• ChemBase ID: 88122
• Molecular Formular: C8H5ClO2
• Molecular Mass: 168.5771
• Monoisotopic Mass: 167.99780708
• SMILES: O1CC(=O)c2ccc(cc12)Cl
• Canonical SMILES: Clc1ccc2c(c1)OCC2=O
• InChI: InChI=1S/C8H5ClO2/c9-5-1-2-6-7(10)4-11-8(6)3-5/h1-3H,4H2
• InChIKey: QSYZLDHZMYWEKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 6-chloro-2H-1-benzofuran-3-one
• Synonyms: 6-Chloro-3-benzofuranone; 6-Chloro-2,3-dihydrobenzo[b]furan-3-one; 6-Chlorobenzo[b]furan-3(2H)-one; 6-CHLOROBENZOFURAN-3(2H)-ONE; 6-Chloro-benzofuran-3-one

Database IDs

• CAS Number: 54450-20-3; 3260-78-4
• MDL Number: MFCD06738725
• PubChem SID: 162104541
• PubChem CID: 13778133

CALCULATED PROPERTIES

• Acid pKa: 8.122397
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6775624
• LogD (pH = 7.4): 1.6033448
• Log P: 1.6785958
• Molar Refractivity: 41.1697 cm^3
• Polarizability: 15.927426 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 96%; 98%