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

• ChemBase ID: 265363
• Molecular Formular: C10H9ClO2
• Molecular Mass: 196.63026
• Monoisotopic Mass: 196.02910721
• SMILES: c1(cc2c(cc1)COC2)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1ccc2c(c1)COC2
• InChI: InChI=1S/C10H9ClO2/c11-4-10(12)7-1-2-8-5-13-6-9(8)3-7/h1-3H,4-6H2
• InChIKey: RNJNKVQHQANMQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705736
• PubChem SID: 164321273
• PubChem CID: 47002384

CALCULATED PROPERTIES

• Acid pKa: 15.301702
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6952412
• LogD (pH = 7.4): 1.6952412
• Log P: 1.6952412
• Molar Refractivity: 51.3357 cm^3
• Polarizability: 19.539377 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.178

Product Information

• Purity: 95%