4-tert-butyl-2-isocyanato-1-methoxybenzene

• ChemBase ID: 151809
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: CC(C)(C)c1ccc(c(c1)N=C=O)OC
• Canonical SMILES: O=C=Nc1cc(ccc1OC)C(C)(C)C
• InChI: InChI=1S/C12H15NO2/c1-12(2,3)9-5-6-11(15-4)10(7-9)13-8-14/h5-7H,1-4H3
• InChIKey: WBSNUSBTYTUZJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-2-isocyanato-1-methoxybenzene
• IUPAC Traditional name: 4-tert-butyl-2-isocyanato-1-methoxybenzene
• Synonyms: 5-tert-Butyl-2-methoxyphenyl isocyanate; 5-叔丁基-2-甲氧基苯基异氰酸酯

Database IDs

• CAS Number: 284462-77-7
• MDL Number: MFCD03701602
• PubChem SID: 24880475; 162245955
• PubChem CID: 4686395

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2701864
• LogD (pH = 7.4): 3.2701864
• Log P: 3.2701864
• Molar Refractivity: 60.2591 cm^3
• Polarizability: 22.4391 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 258-259 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.037 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5240(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H334-H335
• GHS Precautionary statements: P261-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

Product Information

• Purity: 97%
• Linear Formula: (CH3)3CC6H3(OCH3)NCO

DETAILS

Sigma Aldrich - 569143

Packaging
1 g in glass bottle