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Methylene Diphenyl Diisocyanate
CAS: 101-68-8 | C15H10N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 101-68-8
- Molecular Formula
- C15H10N2O2
- Molecular Mass
- 250.26 g/mol
Identifiers
CAS Registry Number
101-68-8
SMILES
O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1
InChI Key
UPMLOUAZCHDJJD-UHFFFAOYSA-N
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
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.26 g/mol | CAS Common Chemistry |
| 250.257 g/mol | RDKit | |
| Density | 1.20 g/cm³ | CAS Common Chemistry |
| 1.197 g/cm3 @ 70 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methylene_diphenyl_diisocyanate | 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 |
| 3.212 | RDKit | |
| Molar Refractivity | 71.25300000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 250.07422756 g/mol | RDKit |
| Boiling Point | 196 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Related
Related molecules
Other compounds with formula C15H10N2O2.
