4-butyl-1-isocyanato-2-methylbenzene

• ChemBase ID: 81920
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: N(=C=O)c1c(cc(cc1)CCCC)C
• Canonical SMILES: CCCCc1ccc(c(c1)C)N=C=O
• InChI: InChI=1S/C12H15NO/c1-3-4-5-11-6-7-12(13-9-14)10(2)8-11/h6-8H,3-5H2,1-2H3
• InChIKey: ZIDVZMFYBGXIBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-1-isocyanato-2-methylbenzene
• IUPAC Traditional name: 4-butyl-1-isocyanato-2-methylbenzene
• Synonyms: 4-Butyl-2-methylphenyl isocyanate, tech

Database IDs

• CAS Number: 306935-81-9
• MDL Number: MFCD00832692
• PubChem SID: 162069039
• PubChem CID: 2735681

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.24335
• LogD (pH = 7.4): 4.24335
• Log P: 4.24335
• Molar Refractivity: 59.0154 cm^3
• Polarizability: 21.68972 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Moisture Sensitive/Store under Argon/Keep Cold