2-(chloromethyl)-5-methoxy-1-benzofuran

• ChemBase ID: 116501
• Molecular Formular: C10H9ClO2
• Molecular Mass: 196.63026
• Monoisotopic Mass: 196.02910721
• SMILES: o1c(cc2c1ccc(c2)OC)CCl
• Canonical SMILES: COc1ccc2c(c1)cc(o2)CCl
• InChI: InChI=1S/C10H9ClO2/c1-12-8-2-3-10-7(4-8)5-9(6-11)13-10/h2-5H,6H2,1H3
• InChIKey: BJWHSCUFBASVMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-methoxy-1-benzofuran
• IUPAC Traditional name: 2-(chloromethyl)-5-methoxy-1-benzofuran
• Synonyms: 2-(Chloromethyl)-1-benzofuran-5-yl methyl ether

Database IDs

• CAS Number: 933786-82-4
• MDL Number: MFCD11869918
• PubChem SID: 162101707
• PubChem CID: 33678583

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4819412
• LogD (pH = 7.4): 2.4819412
• Log P: 2.4819412
• Molar Refractivity: 51.1067 cm^3
• Polarizability: 20.872911 Å^3
• Polar Surface Area: 22.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.59

Product Information

• Purity: 95+%