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

• ChemBase ID: 801424
• Molecular Formular: C10H11BrO
• Molecular Mass: 227.09774
• Monoisotopic Mass: 225.99932697
• SMILES: O1C(Cc2ccc(cc12)Br)(C)C
• Canonical SMILES: Brc1ccc2c(c1)OC(C2)(C)C
• InChI: InChI=1S/C10H11BrO/c1-10(2)6-7-3-4-8(11)5-9(7)12-10/h3-5H,6H2,1-2H3
• InChIKey: LECGLGPPTAQILF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2,2-dimethyl-2,3-dihydro-1-benzofuran
• IUPAC Traditional name: 6-bromo-2,2-dimethyl-3H-1-benzofuran
• Synonyms: 6-BROMO-2,2-DIMETHYL-2,3-DIHYDRO-1-BENZOFURAN

Database IDs

• CAS Number: 140896-85-1

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: 20.324781 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%