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

• ChemBase ID: 77702
• Molecular Formular: C15H10N2O2
• Molecular Mass: 250.2521
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene
• IUPAC Traditional name: MDR; diphenylmethane diisocyanate
• Synonyms: 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); 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

Database IDs

• CAS Number: 101-68-8; 26447-40-5
• EC Number: 202-966-0
• MDL Number: MFCD00036131
• Beilstein Number: 797662
• PubChem SID: 24855527; 162042573; 24860077
• PubChem CID: 7570
• CHEBI ID: 53218
• Chemspider ID: 7289
• Wikipedia Title: Methylene_diphenyl_diisocyanate

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.884151
• LogD (pH = 7.4): 3.8841512
• Log P: 3.8841512
• Molar Refractivity: 73.9392 cm^3
• Polarizability: 26.29751 Å^3
• Polar Surface Area: 58.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

Safety Information

• Storage Warning: Moisture Sensitive; Toxic/Harmful/Irritant/Carcinogenic/Lachrymatory/Moisture Sensitive/Store under Argon/Store at -20°C
• RTECS: NQ9350000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2811; UN2811
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 20-36/37/38-40-42/43-48/20; R20, R36/37/38, R42/43
• Safety Statements: 23-36/37-45; S1/2, S23, S36/37, S45
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H317-H319-H332-H334-H335-H351-H373; H330-H315-H319-H317-H335-H334-H351-H373
• GHS Precautionary statements: P260-P280H-P304+P340-P310; P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 2
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: 98%
• Grade: analytical standard, for environmental analysis
• Linear Formula: CH2(C6H4NCO)2

DETAILS

MP Biomedicals - 05204411

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - OR1573

Stabilised with 450ppm BHT and 450ppm triphenyl phosphite

Sigma Aldrich - 256439

Application
Uses include UV curable and latent catalyst-containing polymerization compositions.1
Packaging
50, 500 g in glass bottle