5-isocyanato-2H-1,3-benzodioxole

• ChemBase ID: 27614
• Molecular Formular: C8H5NO3
• Molecular Mass: 163.1302
• Monoisotopic Mass: 163.02694303
• SMILES: C(=Nc1cc2c(OCO2)cc1)=O
• Canonical SMILES: O=C=Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C8H5NO3/c10-4-9-6-1-2-7-8(3-6)12-5-11-7/h1-3H,5H2
• InChIKey: GTTXYMVUACJZRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-isocyanato-2H-1,3-benzodioxole
• IUPAC Traditional name: 5-isocyanato-2H-1,3-benzodioxole
• Synonyms: 5-Isocyanato-1,3-benzodioxole

Database IDs

• CAS Number: 69922-28-7
• MDL Number: MFCD01863692
• PubChem SID: 160990921
• PubChem CID: 5223213

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5060349
• LogD (pH = 7.4): 1.506035
• Log P: 1.506035
• Molar Refractivity: 40.8969 cm^3
• Polarizability: 15.168427 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT, TOXIC
• TSCA Listed: false