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

• ChemBase ID: 241264
• Molecular Formular: C11H13ClO
• Molecular Mass: 196.67332
• Monoisotopic Mass: 196.06549272
• SMILES: O1c2c(CC1(C)C)cc(cc2)CCl
• Canonical SMILES: ClCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C11H13ClO/c1-11(2)6-9-5-8(7-12)3-4-10(9)13-11/h3-5H,6-7H2,1-2H3
• InChIKey: DVRYIRZASBSPAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16708771
• PubChem SID: 164297174
• PubChem CID: 62326153

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1398568
• LogD (pH = 7.4): 3.1398568
• Log P: 3.1398568
• Molar Refractivity: 54.7547 cm^3
• Polarizability: 21.214127 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.796

Product Information

• Purity: 95%