5-bromo-2,2-dimethyl-2,3-dihydro-1-benzofuran

• ChemBase ID: 269494
• Molecular Formular: C10H11BrO
• Molecular Mass: 227.09774
• Monoisotopic Mass: 225.99932697
• SMILES: O1c2c(CC1(C)C)cc(cc2)Br
• Canonical SMILES: Brc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C10H11BrO/c1-10(2)6-7-5-8(11)3-4-9(7)12-10/h3-5H,6H2,1-2H3
• InChIKey: OTTUXKDHMIKPFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5337-94-0
• MDL Number: MFCD13176697
• PubChem SID: 164325404
• PubChem CID: 219475

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3213673
• LogD (pH = 7.4): 3.3213673
• Log P: 3.3213673
• Molar Refractivity: 52.5106 cm^3
• Polarizability: 20.3246 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.237

Product Information

• Purity: 95%; 98%