6-(chloromethyl)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran

• ChemBase ID: 252033
• Molecular Formular: C12H15ClO2
• Molecular Mass: 226.6993
• Monoisotopic Mass: 226.0760574
• SMILES: c12c(cc(c(c2)CCl)OCC)CC(O1)C
• Canonical SMILES: CCOc1cc2CC(Oc2cc1CCl)C
• InChI: InChI=1S/C12H15ClO2/c1-3-14-11-5-9-4-8(2)15-12(9)6-10(11)7-13/h5-6,8H,3-4,7H2,1-2H3
• InChIKey: DIBDVZQJCMEZBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(chloromethyl)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran
• IUPAC Traditional name: 6-(chloromethyl)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran
• Synonyms: 6-(chloromethyl)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran

Database IDs

• MDL Number: MFCD07852071
• PubChem SID: 164307943
• PubChem CID: 16227076

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0584168
• LogD (pH = 7.4): 3.0584168
• Log P: 3.0584168
• Molar Refractivity: 61.3283 cm^3
• Polarizability: 23.742018 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 3.895

Product Information

• Purity: 95%