2,4-diisocyanato-1,3,5-trimethylbenzene

• ChemBase ID: 145586
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: Cc1cc(c(c(c1N=C=O)C)N=C=O)C
• Canonical SMILES: O=C=Nc1c(C)cc(c(c1C)N=C=O)C
• InChI: InChI=1S/C11H10N2O2/c1-7-4-8(2)11(13-6-15)9(3)10(7)12-5-14/h4H,1-3H3
• InChIKey: OSVNEGAPNXBADJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diisocyanato-1,3,5-trimethylbenzene
• IUPAC Traditional name: 2,4-diisocyanato-1,3,5-trimethylbenzene
• Synonyms: 2,4,6-Trimethyl-1,3-phenylene diisocyanate; 三甲基-1,3-次苯基二异氰酸盐

Database IDs

• CAS Number: 16959-10-7
• MDL Number: MFCD00673067
• PubChem SID: 24871593; 162239791
• PubChem CID: 2733394

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.332621
• LogD (pH = 7.4): 3.3326213
• Log P: 3.3326213
• Molar Refractivity: 59.3256 cm^3
• Polarizability: 20.267447 Å^3
• Polar Surface Area: 58.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-60 °C(lit.)
• Boiling Point: 102 °C/0.4 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °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: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: (CH3)3C6H(NCO)2

DETAILS

Sigma Aldrich - 479020

Packaging
5 g in glass bottle