1-ethyl-2-isocyanatobenzene

• ChemBase ID: 27608
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: C(=Nc1c(CC)cccc1)=O
• Canonical SMILES: O=C=Nc1ccccc1CC
• InChI: InChI=1S/C9H9NO/c1-2-8-5-3-4-6-9(8)10-7-11/h3-6H,2H2,1H3
• InChIKey: ZVFNUQWYLXXSJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-isocyanatobenzene
• IUPAC Traditional name: 1-ethyl-2-isocyanatobenzene
• Synonyms: 1-Ethyl-2-isocyanatobenzene

Database IDs

• CAS Number: 40411-25-4
• MDL Number: MFCD00002013
• PubChem SID: 160990915
• PubChem CID: 583486

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8407915
• LogD (pH = 7.4): 2.8407915
• Log P: 2.8407915
• Molar Refractivity: 44.7722 cm^3
• Polarizability: 16.23832 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false