5,6-dimethoxy-2H-1,3-benzodioxole

• ChemBase ID: 16035
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: O1COc2c1cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2OCOc2cc1OC
• InChI: InChI=1S/C9H10O4/c1-10-6-3-8-9(13-5-12-8)4-7(6)11-2/h3-4H,5H2,1-2H3
• InChIKey: BCVVSOXKFUQQQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethoxy-2H-1,3-benzodioxole
• IUPAC Traditional name: 5,6-dimethoxy-2H-1,3-benzodioxole
• Synonyms: 5,6-Dimethoxy-1,3-benzodioxole

Database IDs

• CAS Number: 3214-12-8
• MDL Number: MFCD06656538
• PubChem SID: 160979342
• PubChem CID: 13675422

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2811368
• LogD (pH = 7.4): 1.2811368
• Log P: 1.2811368
• Molar Refractivity: 44.7513 cm^3
• Polarizability: 17.875925 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%