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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 Weight:
250.257 g/mol
Names and Synonyms:
Methylene Diphenyl Diisocyanate
Synonym
Benzene, 1,1′-methylenebis[4-isocyanato-
Synonym
Isocyanic acid, methylenedi-p-phenylene ester
Synonym
1,1′-Methylenebis[4-isocyanatobenzene]
Synonym
Bis(4-isocyanatophenyl)methane
Synonym
Diphenylmethane 4,4′-diisocyanate
Synonym
Methylenebis(4-isocyanatobenzene)
Synonym
Bis(p-isocyanatophenyl)methane
Synonym
p,p′-Methylenebis(phenyl isocyanate)
Synonym
4,4′-Methylenebis(phenyl isocyanate)
Synonym
Methylenebis(4-phenyl isocyanate)
Synonym
Diphenylmethylene 4,4′-diisocyanate
Synonym
Methylenedi-p-phenylene diisocyanate
Synonym
Methylenedi-p-phenylene isocyanate
Synonym
4,4′-Methylenediphenyl diisocyanate
Synonym
4,4′-Diisocyanatodiphenylmethane
Synonym
Methylenebis(p-phenylene isocyanate)
Synonym
Methylbis(4-phenylisocyanate)
Synonym
4,4′-Methylenediphenylene isocyanate
Synonym
Methylenebis(4-phenylene isocyanate)
Synonym
Methylenebis(p-phenyl isocyanate)
Synonym
Bis(1,4-isocyanatophenyl)methane
Synonym
MDI
Synonym
Methylenebis-p-phenylene diisocyanate
Synonym
Methyldi-p-phenylene isocyanate
Synonym
4,4′-Diphenylmethane diisocyanate
Synonym
p,p′-Diphenylmethane diisocyanate
Synonym
4,4′-Methylenedi-p-phenylene diisocyanate
Synonym
Diisocyanatodiphenylmethane
Synonym
Methylenebis(phenyl isocyanate)
Synonym
Diphenylmethane diisocyanate
Synonym
Di(4-isocyanatophenyl)methane
Synonym
4,4′-Methylenebis(isocyanatobenzene)
Synonym
Methylenebisphenylene diisocyanate
Synonym
4,4′-MDI
Synonym
Isocyanic acid, diphenylmethylene ester
Synonym
Diphenylmethylene diisocyanate
Synonym
4,4′-Methylenedi(phenyl isocyanate)
Synonym
4,4′-Bis(isocyanatophenyl)methane
Synonym
Methylene diphenyl diisocyanate
Synonym
NSC 9596
Synonym
Diphenylmethyl diisocyanate
Synonym
Methylene diisocyanate
Synonym
Bis(isocyanatophenyl)methane
Synonym
Methylenediphenylisocyanate
Synonym
p,p′-Methylenediphenyl diisocyanate
Synonym
4,4′-Methylenebis(phenylisocyanate)
Synonym
MDI 80
Synonym
p,p′-Methylene diphenyl diisocyanate
Synonym
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
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 250.257 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 250.07422756 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 19 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 58.86 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 3.2120000000000015 | RDKit |
| molecular_mass | 250.26 g/mol | Legacy Database |
| density | 1.20 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methylene_diphenyl_diisocyanate None | Legacy Database |
| cas-boiling-point | 196 °C @ Press: 5 Torr None | Legacy Database |
| cas-canonical-smile | O=C=NC1=CC=C(C=C1)CC2=CC=C(N=C=O)C=C2 None | Legacy Database |
| cas-density | 1.197 g/cm3 @ Temp: 70 °C None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=UPMLOUAZCHDJJD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 37 °C None | Legacy Database |
| cas-name | Diphenylmethane diisocyanate None | Legacy Database |
| wikipedia-name | Methylene diphenyl diisocyanate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 71.25300000000003 | RDKit |