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

• ChemBase ID: 88123
• Molecular Formular: C8H5ClO2
• Molecular Mass: 168.5771
• Monoisotopic Mass: 167.99780708
• SMILES: O1CC(=O)c2cccc(c12)Cl
• Canonical SMILES: O=C1COc2c1cccc2Cl
• InChI: InChI=1S/C8H5ClO2/c9-6-3-1-2-5-7(10)4-11-8(5)6/h1-3H,4H2
• InChIKey: GUWMEVTXPJYGNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 7-chloro-2H-1-benzofuran-3-one
• Synonyms: 7-Chloro-benzofuran-3-one; 7-chloro-2,3-dihydro-1-benzofuran-3-one; 7-Chlorobenzofuran-3(2H)-one; 7-Chloro-2,3-dihydrobenzo[b]furan-3-one; 7-Chlorobenzo[b]furan-3(2H)-one

Database IDs

• CAS Number: 3260-94-4
• MDL Number: MFCD08544412
• PubChem SID: 162104631
• PubChem CID: 14819341

CALCULATED PROPERTIES

• Acid pKa: 7.987737
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6771873
• LogD (pH = 7.4): 1.5789363
• Log P: 1.6785958
• Molar Refractivity: 41.1697 cm^3
• Polarizability: 15.941778 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 2.113

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 97%