1-tert-butyl-2-isocyanato-3-methylbenzene

• ChemBase ID: 112509
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: Cc1c(N=C=O)c(ccc1)C(C)(C)C
• Canonical SMILES: O=C=Nc1c(C)cccc1C(C)(C)C
• InChI: InChI=1S/C12H15NO/c1-9-6-5-7-10(12(2,3)4)11(9)13-8-14/h5-7H,1-4H3
• InChIKey: VCHAHDOWZAYVEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-2-isocyanato-3-methylbenzene
• IUPAC Traditional name: 1-tert-butyl-2-isocyanato-3-methylbenzene
• Synonyms: 2-METHYL-6-t-BUTYLPHENYL ISOCYANATE; 2-tert-Butyl-6-methylphenyl isocyanate; 2-叔-丁基-6-甲基苯基 异氰酸酯; 2-叔丁基-6-甲基苯基异氰酸酯

Database IDs

• CAS Number: 13680-30-3
• MDL Number: MFCD00037033
• Beilstein Number: 2362965
• PubChem SID: 24871476; 162097742
• PubChem CID: 3497652

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9412792
• LogD (pH = 7.4): 3.9412792
• Log P: 3.9412792
• Molar Refractivity: 58.8371 cm^3
• Polarizability: 21.689852 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-38 °C(lit.); 36-38°C
• Boiling Point: 242 °C(lit.); 242°C
• Flash Point: 108°C(226°F); 109 °C; 228.2 °F

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 20/22-36/37/38-42
• Safety Statements: 22-26-36/37-45; 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H315-H319-H335-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P285-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: (CH3)3CC6H3(CH3)NCO

DETAILS

MP Biomedicals - 05224470

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 478229

Packaging
2 g in glass bottle