1-butyl-4-isocyanatobenzene

• ChemBase ID: 85854
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: N(=C=O)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)N=C=O
• InChI: InChI=1S/C11H13NO/c1-2-3-4-10-5-7-11(8-6-10)12-9-13/h5-8H,2-4H2,1H3
• InChIKey: LJJRXPXDTAUVQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-4-isocyanatobenzene
• IUPAC Traditional name: 1-butyl-4-isocyanatobenzene
• Synonyms: 4-butylphenyl isocyanate

Database IDs

• CAS Number: 69342-47-8
• MDL Number: MFCD00013882
• PubChem SID: 162072970
• PubChem CID: 2796313

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7299287
• LogD (pH = 7.4): 3.7299287
• Log P: 3.7299287
• Molar Refractivity: 53.9742 cm^3
• Polarizability: 19.92289 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true