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

• ChemBase ID: 259599
• Molecular Formular: C11H12BrClO
• Molecular Mass: 275.56938
• Monoisotopic Mass: 273.97600468
• SMILES: c12c(CC(O1)(C)C)cc(cc2Br)CCl
• Canonical SMILES: ClCc1cc2CC(Oc2c(c1)Br)(C)C
• InChI: InChI=1S/C11H12BrClO/c1-11(2)5-8-3-7(6-13)4-9(12)10(8)14-11/h3-4H,5-6H2,1-2H3
• InChIKey: JUWFLUSEUOEQKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11858108
• PubChem SID: 164315509
• PubChem CID: 39869126

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9086094
• LogD (pH = 7.4): 3.9086094
• Log P: 3.9086094
• Molar Refractivity: 62.3775 cm^3
• Polarizability: 24.056181 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.799

Product Information

• Purity: 95%