methyl 2H-1,3-benzodioxole-4-carboxylate

• ChemBase ID: 288250
• Molecular Formular: C9H8O4
• Molecular Mass: 180.15742
• Monoisotopic Mass: 180.04225874
• SMILES: O=C(c1c2OCOc2ccc1)OC
• Canonical SMILES: COC(=O)c1cccc2c1OCO2
• InChI: InChI=1S/C9H8O4/c1-11-9(10)6-3-2-4-7-8(6)13-5-12-7/h2-4H,5H2,1H3
• InChIKey: KRPFJCUXHWEVMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2H-1,3-benzodioxole-4-carboxylate
• IUPAC Traditional name: methyl 2H-1,3-benzodioxole-4-carboxylate
• Synonyms: Methyl benzo[d][1,3]dioxole-4-carboxylate

Database IDs

• CAS Number: 33842-16-9
• MDL Number: MFCD01546796
• PubChem SID: 180673781
• PubChem CID: 287065

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5999563
• LogD (pH = 7.4): 1.5999563
• Log P: 1.5999563
• Molar Refractivity: 43.8502 cm^3
• Polarizability: 17.273376 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%