2-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)ethan-1-one

• ChemBase ID: 31538
• Molecular Formular: C10H9ClO2
• Molecular Mass: 196.63026
• Monoisotopic Mass: 196.02910721
• SMILES: c1(cc2c(OCC2)cc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C10H9ClO2/c11-6-9(12)7-1-2-10-8(5-7)3-4-13-10/h1-2,5H,3-4,6H2
• InChIKey: HQFACNABSBZAFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
• Synonyms: 2-Chloro-1-(2,3-dihydro-benzofuran-5-yl)-ethanone

Database IDs

• MDL Number: MFCD03618417
• PubChem SID: 160994845
• PubChem CID: 6504170

CALCULATED PROPERTIES

• Acid pKa: 15.556517
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9504544
• LogD (pH = 7.4): 1.9504544
• Log P: 1.9504544
• Molar Refractivity: 50.9868 cm^3
• Polarizability: 19.459846 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false