2-isocyanato-1,3,5-trimethylbenzene

• ChemBase ID: 146853
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: Cc1cc(c(c(c1)C)N=C=O)C
• Canonical SMILES: O=C=Nc1c(C)cc(cc1C)C
• InChI: InChI=1S/C10H11NO/c1-7-4-8(2)10(11-6-12)9(3)5-7/h4-5H,1-3H3
• InChIKey: HJHZRZFONUPQAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isocyanato-1,3,5-trimethylbenzene
• IUPAC Traditional name: 2-isocyanato-1,3,5-trimethylbenzene
• Synonyms: 2,4,6-Trimethylphenyl isocyanate; Mesityl isocyanate; 2,4,6-三甲基苯基异氰酸酯

Database IDs

• CAS Number: 2958-62-5
• MDL Number: MFCD00019909
• Beilstein Number: 2085601
• PubChem SID: 162241045; 24871575
• PubChem CID: 595239

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4230657
• LogD (pH = 7.4): 3.4230657
• Log P: 3.4230657
• Molar Refractivity: 50.2536 cm^3
• Polarizability: 17.927254 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-46°C; 44-48 °C(lit.)
• Boiling Point: 218-220°C
• Flash Point: 104 °C; 104°C(219°F); 219.2 °F

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 22-36; 23/25-36/37/38-42
• Safety Statements: 22-26-36/37-45; 26
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H330-H315-H319-H335-H334; H302-H318
• GHS Precautionary statements: P260-P301+P310-P304+P340-P305+P351+P338-P320-P330-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: (CH3)3C6H2NCO

DETAILS

Sigma Aldrich - 478784

Packaging
1, 5 g in glass bottle