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

• ChemBase ID: 259598
• Molecular Formular: C11H12Cl2O
• Molecular Mass: 231.11838
• Monoisotopic Mass: 230.02652036
• SMILES: c12c(CC(O1)(C)C)cc(cc2Cl)CCl
• Canonical SMILES: ClCc1cc2CC(Oc2c(c1)Cl)(C)C
• InChI: InChI=1S/C11H12Cl2O/c1-11(2)5-8-3-7(6-12)4-9(13)10(8)14-11/h3-4H,5-6H2,1-2H3
• InChIKey: JMVAWMGMUAWRNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-5-(chloromethyl)-2,2-dimethyl-2,3-dihydro-1-benzofuran
• IUPAC Traditional name: 7-chloro-5-(chloromethyl)-2,2-dimethyl-3H-1-benzofuran
• Synonyms: 7-chloro-5-(chloromethyl)-2,2-dimethyl-2,3-dihydro-1-benzofuran

Database IDs

• MDL Number: MFCD11858107
• PubChem SID: 164315508
• PubChem CID: 39869125

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7439015
• LogD (pH = 7.4): 3.7439015
• Log P: 3.7439015
• Molar Refractivity: 59.5595 cm^3
• Polarizability: 23.126026 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 4.649

Product Information

• Purity: 95%