1,4-di-tert-butyl-2-isocyanatobenzene

• ChemBase ID: 151960
• Molecular Formular: C15H21NO
• Molecular Mass: 231.33334
• Monoisotopic Mass: 231.1623143
• SMILES: CC(C)(C)c1ccc(c(c1)N=C=O)C(C)(C)C
• Canonical SMILES: O=C=Nc1cc(ccc1C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C15H21NO/c1-14(2,3)11-7-8-12(15(4,5)6)13(9-11)16-10-17/h7-9H,1-6H3
• InChIKey: OGRXPRRFOBXEEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-di-tert-butyl-2-isocyanatobenzene
• IUPAC Traditional name: 1,4-di-tert-butyl-2-isocyanatobenzene
• Synonyms: 2,5-Di-tert-butylphenyl isocyanate; 2,5-二叔丁基苯基异氰酸酯

Database IDs

• CAS Number: 480438-99-1
• MDL Number: MFCD03701573
• PubChem SID: 162246106; 24880394
• PubChem CID: 4612711

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9729137
• LogD (pH = 7.4): 4.972914
• Log P: 4.972914
• Molar Refractivity: 72.4618 cm^3
• Polarizability: 27.219738 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-115 °C(lit.)
• Boiling Point: 264-265 °C(lit.)
• Flash Point: 129.2 °F; 54 °C
• Density: 0.957 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5190(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-42/43
• Safety Statements: 23-26-36/37-45
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H317-H413
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 97%
• Linear Formula: [(CH3)3C]2C6H3NCO

DETAILS

Sigma Aldrich - 567817

Caution
Refrigerate
Packaging
1 g in glass bottle