1-chloro-2,4-diisocyanato-5-methylbenzene

• ChemBase ID: 112141
• Molecular Formular: C9H5ClN2O2
• Molecular Mass: 208.6012
• Monoisotopic Mass: 208.00395509
• SMILES: Cc1cc(Cl)c(cc1N=C=O)N=C=O
• Canonical SMILES: O=C=Nc1cc(N=C=O)c(cc1C)Cl
• InChI: InChI=1S/C9H5ClN2O2/c1-6-2-7(10)9(12-5-14)3-8(6)11-4-13/h2-3H,1H3
• InChIKey: AULVDVFFHZBVDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2,4-diisocyanato-5-methylbenzene
• IUPAC Traditional name: 1-chloro-2,4-diisocyanato-5-methylbenzene
• Synonyms: 5-CHLORO-2,4-TOLUENE DIISOCYANATE; 4-Chloro-6-methyl-1,3-phenylene diisocyanate; 5-Chloro-2,4-toluene diisocyanate; 4-氯-6-甲基间亚苯基二异氰酸酯; 4-氯-6-甲基间苯基二异氰酸酯

Database IDs

• CAS Number: 15166-26-4
• EC Number: 000-000-0
• MDL Number: MFCD00013846
• Beilstein Number: 2973097
• PubChem SID: 24871515; 162097280
• PubChem CID: 4146246

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9098232
• LogD (pH = 7.4): 2.9098232
• Log P: 2.9098232
• Molar Refractivity: 54.048 cm^3
• Polarizability: 18.717817 Å^3
• Polar Surface Area: 58.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60°C; 61-63°C; 61-65 °C(lit.)
• Flash Point: 113 °C; 235.4 °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; 23-26-36
• 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: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: ClC6H2(CH3)(NCO)2

DETAILS

MP Biomedicals - 05222714

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 478482

Packaging
2 g in glass bottle