7-isocyanato-3,4-dihydro-2H-1,5-benzodioxepine

• ChemBase ID: 80619
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: N(=C=O)c1cc2c(cc1)OCCCO2
• Canonical SMILES: O=C=Nc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C10H9NO3/c12-7-11-8-2-3-9-10(6-8)14-5-1-4-13-9/h2-3,6H,1,4-5H2
• InChIKey: DUCMKSIKRPVTAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-isocyanato-3,4-dihydro-2H-1,5-benzodioxepine
• IUPAC Traditional name: 7-isocyanato-3,4-dihydro-2H-1,5-benzodioxepine
• Synonyms: 3,4-Dihydro-2H-1,5-benzodioxepin-7-yl isocyanate

Database IDs

• CAS Number: 368869-87-8
• MDL Number: MFCD02681909
• PubChem SID: 162067739
• PubChem CID: 2776391

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4558938
• LogD (pH = 7.4): 1.4558938
• Log P: 1.4558938
• Molar Refractivity: 50.9528 cm^3
• Polarizability: 18.823685 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%