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

• ChemBase ID: 293137
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: CC1(C)Oc2ccccc2O1
• Canonical SMILES: CC1(C)Oc2c(O1)cccc2
• InChI: InChI=1S/C9H10O2/c1-9(2)10-7-5-3-4-6-8(7)11-9/h3-6H,1-2H3
• InChIKey: BWBIFYYKIWPTRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-2H-1,3-benzodioxole
• IUPAC Traditional name: 2,2-dimethyl-1,3-benzodioxole
• Synonyms: 2,2-Dimethylbenzo[d][1,3]dioxole

Database IDs

• CAS Number: 14005-14-2
• MDL Number: MFCD08061594
• PubChem SID: 180678668
• PubChem CID: 285869

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.074075
• LogD (pH = 7.4): 2.074075
• Log P: 2.074075
• Molar Refractivity: 41.689 cm^3
• Polarizability: 16.471638 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%