6,7-dimethoxy-2,3-dihydro-1,4-benzodioxine

• ChemBase ID: 16038
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: O1CCOc2c1cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2OCCOc2cc1OC
• InChI: InChI=1S/C10H12O4/c1-11-7-5-9-10(6-8(7)12-2)14-4-3-13-9/h5-6H,3-4H2,1-2H3
• InChIKey: SEAJVGAVXIEQBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2,3-dihydro-1,4-benzodioxine
• IUPAC Traditional name: 6,7-dimethoxy-2,3-dihydro-1,4-benzodioxine
• Synonyms: 6,7-Dimethoxy-1,4-benzodioxan

Database IDs

• CAS Number: 3214-13-9
• MDL Number: MFCD06656534
• PubChem SID: 160979345
• PubChem CID: 13805566

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1710358
• LogD (pH = 7.4): 1.1710358
• Log P: 1.1710358
• Molar Refractivity: 49.9418 cm^3
• Polarizability: 19.707714 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%