1-isocyanato-2,4,5-trimethylbenzene

• ChemBase ID: 137322
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: Cc1cc(c(cc1C)N=C=O)C
• Canonical SMILES: O=C=Nc1cc(C)c(cc1C)C
• InChI: InChI=1S/C10H11NO/c1-7-4-9(3)10(11-6-12)5-8(7)2/h4-5H,1-3H3
• InChIKey: MAIFYUSBGLFXDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 85324-94-3
• MDL Number: MFCD00037032
• PubChem SID: 162231585
• PubChem CID: 12793517

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: 17.925709 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 108 °C; 226.4 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 23-26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H11NO