5-(chloromethyl)-2,3-dihydro-1-benzofuran

• ChemBase ID: 271952
• Molecular Formular: C9H9ClO
• Molecular Mass: 168.62016
• Monoisotopic Mass: 168.03419259
• SMILES: c12c(OCC2)ccc(c1)CCl
• Canonical SMILES: ClCc1ccc2c(c1)CCO2
• InChI: InChI=1S/C9H9ClO/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-2,5H,3-4,6H2
• InChIKey: SWPANFDAIKLKBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-2,3-dihydro-1-benzofuran
• IUPAC Traditional name: 5-(chloromethyl)-2,3-dihydro-1-benzofuran
• Synonyms: 5-(chloromethyl)-2,3-dihydro-1-benzofuran

Database IDs

• MDL Number: MFCD09261153
• PubChem SID: 164327862
• PubChem CID: 11789614

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4427052
• LogD (pH = 7.4): 2.4427052
• Log P: 2.4427052
• Molar Refractivity: 45.6977 cm^3
• Polarizability: 17.53642 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.758

Product Information

• Purity: 95%