1-tert-butyl-2-isocyanatobenzene

• ChemBase ID: 77753
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: N(=C=O)c1c(cccc1)C(C)(C)C
• Canonical SMILES: O=C=Nc1ccccc1C(C)(C)C
• InChI: InChI=1S/C11H13NO/c1-11(2,3)9-6-4-5-7-10(9)12-8-13/h4-7H,1-3H3
• InChIKey: YQQNLONQWMLAQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-2-isocyanatobenzene
• IUPAC Traditional name: 1-tert-butyl-2-isocyanatobenzene
• Synonyms: 2-tert-Butylphenyl isocyanate; 2-(tert-butyl)phenyl isocyanate; 2-tert-Butylphenyl isocyanate; 2-叔丁基异氰酸苯酯

Database IDs

• CAS Number: 56309-60-5
• MDL Number: MFCD00831041
• PubChem SID: 24873662; 162042622
• PubChem CID: 2735694

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: 19.92303 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 111-112°C/15mm; 225 °C(lit.)
• Flash Point: 197.6 °F; 92 °C
• Density: 1.012 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.525(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 23-26-36
• 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
• RID/ADR: UN 2206 6.1/PG 3

Product Information

• Purity: 97%; 98%
• Linear Formula: (CH3)3CC6H4NCO

DETAILS

Sigma Aldrich - 512958

Packaging
5 g in glass bottle