5-bromo-2,2-dimethyl-2H-1,3-benzodioxole

• ChemBase ID: 286840
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: CC1(C)Oc2ccc(Br)cc2O1
• Canonical SMILES: Brc1ccc2c(c1)OC(O2)(C)C
• InChI: InChI=1S/C9H9BrO2/c1-9(2)11-7-4-3-6(10)5-8(7)12-9/h3-5H,1-2H3
• InChIKey: DBVCFVNYPVLZKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,2-dimethyl-2H-1,3-benzodioxole
• IUPAC Traditional name: 5-bromo-2,2-dimethyl-1,3-benzodioxole
• Synonyms: 5-Bromo-2,2-dimethylbenzo[d][1,3]dioxole

Database IDs

• CAS Number: 73790-19-9
• MDL Number: MFCD08061597
• PubChem SID: 180672371
• PubChem CID: 11593803

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8428276
• LogD (pH = 7.4): 2.8428276
• Log P: 2.8428276
• Molar Refractivity: 49.3118 cm^3
• Polarizability: 19.326485 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%