methyl 2H-1,3-benzodioxole-5-carboxylate

• ChemBase ID: 42213
• Molecular Formular: C9H8O4
• Molecular Mass: 180.15742
• Monoisotopic Mass: 180.04225874
• SMILES: C(=O)(c1cc2c(OCO2)cc1)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C9H8O4/c1-11-9(10)6-2-3-7-8(4-6)13-5-12-7/h2-4H,5H2,1H3
• InChIKey: QCHGUEIECOASJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2H-1,3-benzodioxole-5-carboxylate
• IUPAC Traditional name: methyl 2H-1,3-benzodioxole-5-carboxylate
• Synonyms: Methyl 1,3-benzodioxole-5-carboxylate; methyl 2H-1,3-benzodioxole-5-carboxylate

Database IDs

• CAS Number: 326-56-7
• MDL Number: MFCD00030273
• PubChem SID: 162046976
• PubChem CID: 67590

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: 17.27072 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 °C; 50°C
• Hydrophobicity(logP): 1.78

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%