1-tert-butyl-4-isocyanatobenzene

• ChemBase ID: 92105
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: N(=C=O)c1ccc(cc1)C(C)(C)C
• Canonical SMILES: O=C=Nc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C11H13NO/c1-11(2,3)9-4-6-10(7-5-9)12-8-13/h4-7H,1-3H3
• InChIKey: WUWBDQJTQTVBSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-4-isocyanatobenzene
• IUPAC Traditional name: 1-tert-butyl-4-isocyanatobenzene
• Synonyms: 4-tert-Butylphenyl isocyanate 97%; 4-(tert-butyl)phenyl isocyanate

Database IDs

• CAS Number: 1943-67-5
• MDL Number: MFCD00040718
• PubChem SID: 162078803
• PubChem CID: 2735695

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4278576
• LogD (pH = 7.4): 3.4278576
• Log P: 3.4278576
• Molar Refractivity: 53.7959 cm^3
• Polarizability: 19.921425 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 236-237°C
• Flash Point: 98.9°C
• Density: 0.986
• Refractive Index: 1.519

Safety Information

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

Product Information

• Purity: 97%