1-(2-isocyanatoethyl)-2-nitrobenzene

• ChemBase ID: 283250
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: [N+](=O)(c1c(CCN=C=O)cccc1)[O-]
• Canonical SMILES: O=C=NCCc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H8N2O3/c12-7-10-6-5-8-3-1-2-4-9(8)11(13)14/h1-4H,5-6H2
• InChIKey: ASPBFBMEOAEJNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-isocyanatoethyl)-2-nitrobenzene
• IUPAC Traditional name: 1-(2-isocyanatoethyl)-2-nitrobenzene
• Synonyms: 1-(2-isocyanatoethyl)-2-nitrobenzene

Database IDs

• MDL Number: MFCD20441771
• PubChem SID: 180668781
• PubChem CID: 54595691

CALCULATED PROPERTIES

• Acid pKa: 19.84857
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.910499
• LogD (pH = 7.4): 1.910499
• Log P: 1.910499
• Molar Refractivity: 50.0305 cm^3
• Polarizability: 18.19958 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.156

Product Information

• Purity: 95%