1-tert-butyl-4-isocyanatobenzene

• ChemBase ID: 117902
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: C(=Nc1ccc(C(C)(C)C)cc1)=O
• 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: 1-tert-butyl-4-isocyanatobenzene; 4-tert-Butylphenyl isocyanate; 4-叔丁基异氰酸苯酯

Database IDs

• CAS Number: 1943-67-5
• MDL Number: MFCD00040718
• PubChem SID: 24880428; 162089652
• 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(lit.)
• Flash Point: 208.4 °F; 98 °C
• Density: 0.986 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5190(lit.)
• Partition Coefficient: 2.67

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 97%
• Linear Formula: (CH3)3CC6H4NCO

DETAILS

Sigma Aldrich - 568201

Caution
Refrigerate
Packaging
1, 5 g in glass bottle