5-(isocyanatomethyl)-2H-1,3-benzodioxole

• ChemBase ID: 101329
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: C(=NCc1cc2c(OCO2)cc1)=O
• Canonical SMILES: O=C=NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C9H7NO3/c11-5-10-4-7-1-2-8-9(3-7)13-6-12-8/h1-3H,4,6H2
• InChIKey: RIUNOJGBBOBVDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(isocyanatomethyl)-2H-1,3-benzodioxole
• IUPAC Traditional name: 5-(isocyanatomethyl)-2H-1,3-benzodioxole
• Synonyms: 5-(isocyanatomethyl)-1,3-benzodioxole

Database IDs

• CAS Number: 71217-46-4
• MDL Number: MFCD08435909
• PubChem SID: 162088213
• PubChem CID: 15932354

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3050871
• LogD (pH = 7.4): 1.3050871
• Log P: 1.3050871
• Molar Refractivity: 43.7177 cm^3
• Polarizability: 17.014608 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%