2,4-diisocyanato-1-methylbenzene

• ChemBase编号: 104720
• 分子式: C9H6N2O2
• 平均质量: 174.15614
• 单一同位素质量: 174.04292744
• SMILES: Cc1c(cc(cc1)N=C=O)N=C=O
• Canonical SMILES: O=C=Nc1ccc(c(c1)N=C=O)C
• InChI: InChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3
• InChIKey: DVKJHBMWWAPEIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-diisocyanato-1-methylbenzene
• IUPAC传统名: TDI; toluene diisocyanate
• 别名: 2,4-二异氰酸甲苯酯; 4-甲基-1,3-亚苯基二异氰酸酯; 二异氰酸甲苯酯; 甲苯-2,4-二异氰酸酯; 甲苯-2,4-二异氰酸酯; 2,4-二异氰酸基甲苯; 4-甲基-间亚苯基二异氰酸酯; TOLUENE, 2,4-DIISOCYANATE; TDI; 2,4-Diisocyanatotoluene; 4-Methyl-1,3-phenylene diisocyanate; 4-Methyl-m-phenylene diisocyanate; Tolylene-2,4-diisocyanate; 4-Methyl-m-phenylene diisocyante; Tolylene-2,4-diisocyanate; Toluene-2,4-diisocyanate; TOLYLENE 2,4-DIISOCYANATE; 4-METHYL-m-PHENYLENE DIISOTHIOCYANATE; Tolylene diisocyanate; Methyl phenylene diisocyanate; Toluene diisocyanate; Toluene 2,4-diisocyanate; 2,4-TDI; Tolylene 2,4-diisocyanate; Toluene 2,4-diisocyanate

登记号

• CAS号: 584-84-9
• EC号: 209-544-5; 247-722-4
• MDL号: MFCD00002011
• Beilstein号: 744602
• 默克索引号: 149530
• PubChem SID: 162091691; 24852980; 24860076; 24867680; 24889287; 24900183
• PubChem CID: 11443
• CHEBI ID: 53556
• CHEMBL: 1086446
• Chemspider ID: 13835351
• 维基百科标题: Toluene_diisocyanate

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3057785
• LogD (pH = 7.4): 2.3057785
• Log P: 2.3057785
• 摩尔折射率: 49.2432 cm^3
• 极化性: 16.751617 Å^3
• 极化表面积: 58.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Reacts in water
• 外观: Colorless to pale yellow, liquid; Liquid
• 熔点: 19.5-21.5 °C(lit.); 19.5-21.5°C; 20-22 °C(lit.); 21.8 °C (295.0 K); 4°C
• 沸点: 115-120 °C/10 mmHg(lit.); 124-126 °C/18 mmHg(lit.); 251 °C (524 K); 251 °C(lit.); 251°C; 253°C; 253-255°C
• 闪点: 127 °C; 132 °C; 132°C (270°F); 269.6 °F; 270 °F
• 自燃点: >1148 °F
• 密度: 1.21 g/mL at 20 °C; 1.214 g/cm^3, liquid; 1.214 g/mL at 25 °C; 1.22 g/ml; 1.22 g/mL at 20 °C(lit.); 1.225; 1.225 g/mL at 25 °C
• 折射率: 1.567; n20/D 1.567; n20/D 1.568(lit.)
• 蒸汽压: 0.03 mmHg ( 25 °C)
• 蒸汽密度: 6 (vs air)

安全信息

• 保存注意事项: Moisture Sensitive
• RTECS编号: CZ6300000
• 欧盟危险性物质标志: Carc. Cat. 3; 剧毒(Highly toxic) (T+); Very toxic (T+)
• 联合国危险货物编号: 2078; UN2078
• 德国WGK号: 2; 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 26-36/37/38-40-42/43-52/53; R:26-36/37/38-40-42/43-52/53; R26, R36/37/38, R40,; R42/43, R52/53
• 安全公开号: 23-36/37-45-61; S:23-45-61-36/37; S1/2, S23, S36/37, S45, S61
• TSCA收录: 是
• GHS危险品标识: GHS06; GHS08
• GHS警示词: Danger
• NFPA704:
  

  1

  3

  1
• 爆炸极限: 9.5 %
• GHS危险声明: H315-H317-H319-H330-H334-H335-H351-H412; H330-H315-H319-H317-H335-H334-H351-H402-H412
• GHS警示性声明: P260-P273-P280-P284-P305 + P351 + P338-P310; P260-P304+P340-P305+P351+P338-P320-P405-P501A
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2078 6.1/PG 2
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥90% (GC); ≥98.0% (GC); 80%; 95%; tech. 80%, remainder 2,6-diisocyanate
• 级别: analytical standard; analytical standard, for environmental analysis; for electron microscopy; purum; technical; technical grade
• 包装: ampule of 1000 mg
• 杂质: 4% 2,6-isomer
• 线性分子式: CH3C6H3(NCO)2
• Empirical Formula (Hill Notation): C9H6N2O2

详细说明

MP Biomedicals - 02156945

(4-Methyl-m-phenylene diisocyanate)

MP Biomedicals - 05216082

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05201823

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 89870

Other Notes
Reagent for covalent protein crosslinking1; For the immobilization of antibodies to a plastic surface for RIA2

Sigma Aldrich - 216836

Other Notes
残留有 2,6-二异氰酸甲苯酯
包装
1 kg in glass bottle
50, 250 g in glass bottle

Sigma Aldrich - T39853

Application
用于制备聚氨酯1和大环冠醚。2
包装
100, 250 g in glass bottle

Sigma Aldrich - 89871

Caution
储存时可能变浑浊