6-isocyanato-2,3-dihydro-1,4-benzodioxine

• ChemBase ID: 27625
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: C(=Nc1cc2c(OCCO2)cc1)=O
• Canonical SMILES: O=C=Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C9H7NO3/c11-6-10-7-1-2-8-9(5-7)13-4-3-12-8/h1-2,5H,3-4H2
• InChIKey: OGVYMEFCSKVNQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-isocyanato-2,3-dihydro-1,4-benzodioxine
• IUPAC Traditional name: 6-isocyanato-2,3-dihydro-1,4-benzodioxine
• Synonyms: 6-Isocyanato-2,3-dihydro-1,4-benzodioxine

Database IDs

• MDL Number: MFCD02677705
• PubChem SID: 160990932
• PubChem CID: 2776172

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.395934
• LogD (pH = 7.4): 1.395934
• Log P: 1.395934
• Molar Refractivity: 46.0874 cm^3
• Polarizability: 16.995367 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false