1-ethoxy-4-isocyanatobenzene

• ChemBase ID: 35856
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: C(=Nc1ccc(cc1)OCC)=O
• Canonical SMILES: CCOc1ccc(cc1)N=C=O
• InChI: InChI=1S/C9H9NO2/c1-2-12-9-5-3-8(4-6-9)10-7-11/h3-6H,2H2,1H3
• InChIKey: FMYVTFRADSNGDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethoxy-4-isocyanatobenzene
• IUPAC Traditional name: 1-ethoxy-4-isocyanatobenzene
• Synonyms: 1-Ethoxy-4-isocyanatobenzene

Database IDs

• CAS Number: 32459-62-4
• MDL Number: MFCD00013877
• PubChem SID: 160999163
• PubChem CID: 122887

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.081938
• LogD (pH = 7.4): 2.081938
• Log P: 2.0819383
• Molar Refractivity: 46.3418 cm^3
• Polarizability: 16.998512 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.471

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%