1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene

• ChemBase编号: 77702
• 分子式: C15H10N2O2
• 平均质量: 250.2521
• 单一同位素质量: 250.07422757
• SMILES: N(=C=O)c1ccc(cc1)Cc1ccc(cc1)N=C=O
• Canonical SMILES: O=C=Nc1ccc(cc1)Cc1ccc(cc1)N=C=O
• InChI: InChI=1S/C15H10N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h1-8H,9H2
• InChIKey: UPMLOUAZCHDJJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene
• IUPAC传统名: MDR; diphenylmethane diisocyanate
• 别名: 二苯基甲烷-4,4′-二异氰酸酯; 4,4′-亚甲基双(异氰酸苯酯); 4,4′-亚甲基双(异氰酸苯酯); 4,4'-二异氰酸酯 二苯甲烷, 98%, 450ppm BHT 和 450ppm 亚磷酸三苯酯作稳定剂; 4,4'-Methylenebis(phenyl isocyanate); 4,4'-Diphenylmethane diisocyanate 98%; 4,4′-MDI; Bis(4-isocyanatophenyl)methane; 4,4′-Methylenebis(phenyl isocyanate); DIPHENYLMETHANE-4,4'-DIISOCYANATE; Pure MDI; 4,4'-methylene diphenyl diisocyanate; 4,4'-diphenylmethane diisocyanate; Bayer Desmodur 44; Methylene diphenyl diisocyanate; 4,4′-Methylenebis(phenyl isocyanate); 4,4′-MDI; MDI; 4,4'-Methylenebis(phenyl isocyanate)

登记号

• CAS号: 26447-40-5; 101-68-8
• EC号: 202-966-0
• MDL号: MFCD00036131
• Beilstein号: 797662
• PubChem SID: 24855527; 162042573; 24860077
• PubChem CID: 7570
• CHEBI ID: 53218
• Chemspider ID: 7289
• 维基百科标题: Methylene_diphenyl_diisocyanate

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.884151
• LogD (pH = 7.4): 3.8841512
• Log P: 3.8841512
• 摩尔折射率: 73.9392 cm^3
• 极化性: 26.29751 Å^3
• 极化表面积: 58.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Reacts in water
• 外观: white or pale yellow solid
• 熔点: 38.0-42.0 °C; 38-45°C; 40 °C (313 K); 41-44°C; 42-45 °C(lit.)
• 沸点: 194°C/5mm; 194-200°C/5mm; 200 °C/5 mmHg(lit.); 314 °C (587 K)
• 闪点: 113 °C; 196°C(385°F); 212–214 °C (Cleveland open cup); 235.4 °F; 96°C
• 密度: 1.18; 1.18 g/mL at 25 °C(lit.); 1.230 g/cm^3, solid; 1.239

安全信息

• 保存注意事项: Moisture Sensitive; Toxic/Harmful/Irritant/Carcinogenic/Lachrymatory/Moisture Sensitive/Store under Argon/Store at -20°C
• RTECS编号: NQ9350000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2811; UN2811
• 德国WGK号: 1
• 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: 20-36/37/38-40-42/43-48/20; R20, R36/37/38, R42/43
• 安全公开号: 23-36/37-45; S1/2, S23, S36/37, S45
• TSCA收录: 是
• GHS危险品标识: GHS06; GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H315-H317-H319-H332-H334-H335-H351-H373; H330-H315-H319-H317-H335-H334-H351-H373
• GHS警示性声明: P260-P280H-P304+P340-P310; P261-P280-P305 + P351 + P338-P342 + P311
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 2
• 保存温度: -20°C; 2-8°C

产品相关信息

• 纯度: 98%
• 级别: analytical standard, for environmental analysis
• 线性分子式: CH2(C6H4NCO)2

详细说明

MP Biomedicals - 05204411

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - OR1573

Stabilised with 450ppm BHT and 450ppm triphenyl phosphite

Sigma Aldrich - 256439

Application
用途包括可紫外固化的和含潜伏性催化剂的聚合反应组合物。1
包装
50, 500 g in glass bottle