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Methylene Diphenyl Diisocyanate
CAS: 101-68-8 | C15H10N2O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
101-68-8
Molecular Formula:
C15H10N2O2
Molecular Mass:
250.26 g/mol
Names and Synonyms:
Methylene Diphenyl Diisocyanate
Benzene, 1,1′-methylenebis[4-isocyanato-
Isocyanic acid, methylenedi-p-phenylene ester
1,1′-Methylenebis[4-isocyanatobenzene]
Bis(4-isocyanatophenyl)methane
Diphenylmethane 4,4′-diisocyanate
Methylenebis(4-isocyanatobenzene)
Bis(p-isocyanatophenyl)methane
p,p′-Methylenebis(phenyl isocyanate)
4,4′-Methylenebis(phenyl isocyanate)
Methylenebis(4-phenyl isocyanate)
Diphenylmethylene 4,4′-diisocyanate
Methylenedi-p-phenylene diisocyanate
Methylenedi-p-phenylene isocyanate
4,4′-Methylenediphenyl diisocyanate
4,4′-Diisocyanatodiphenylmethane
Methylenebis(p-phenylene isocyanate)
Methylbis(4-phenylisocyanate)
4,4′-Methylenediphenylene isocyanate
Methylenebis(4-phenylene isocyanate)
Methylenebis(p-phenyl isocyanate)
Bis(1,4-isocyanatophenyl)methane
MDI
Methylenebis-p-phenylene diisocyanate
Methyldi-p-phenylene isocyanate
4,4′-Diphenylmethane diisocyanate
p,p′-Diphenylmethane diisocyanate
4,4′-Methylenedi-p-phenylene diisocyanate
Diisocyanatodiphenylmethane
Methylenebis(phenyl isocyanate)
Diphenylmethane diisocyanate
Di(4-isocyanatophenyl)methane
4,4′-Methylenebis(isocyanatobenzene)
Methylenebisphenylene diisocyanate
4,4′-MDI
Isocyanic acid, diphenylmethylene ester
Diphenylmethylene diisocyanate
4,4′-Methylenedi(phenyl isocyanate)
4,4′-Bis(isocyanatophenyl)methane
Methylene diphenyl diisocyanate
NSC 9596
Diphenylmethyl diisocyanate
Methylene diisocyanate
Bis(isocyanatophenyl)methane
Methylenediphenylisocyanate
p,p′-Methylenediphenyl diisocyanate
4,4′-Methylenebis(phenylisocyanate)
MDI 80
p,p′-Methylene diphenyl diisocyanate
Identifiers:
SMILES:
O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1
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
Key Properties
Boiling Point
196 °C @ Press: 5 Torr
CAS Common Chemistry
Melting Point
37 °C
CAS Common Chemistry
Density
1.20 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.26 g/mol | CAS Common Chemistry |
| 250.257 g/mol | RDKit | |
| 250.07422756 g/mol | RDKit | |
| Density | 1.20 g/cm³ | CAS Common Chemistry |
| 1.197 g/cm3 @ Temp: 70 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methylene_diphenyl_diisocyanate | CAS Common Chemistry |
| Boiling Point | 196 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C=NC1=CC=C(C=C1)CC2=CC=C(N=C=O)C=C2 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=UPMLOUAZCHDJJD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37 °C | CAS Common Chemistry |
| Name | Diphenylmethane diisocyanate | CAS Common Chemistry |
| Methylene diphenyl diisocyanate | CAS Common Chemistry | |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 58.86 Ų | RDKit |
| LogP | 3.2120000000000015 | RDKit |
| Molar Refractivity | 71.25300000000003 | RDKit |
