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Molecule
3,3′-Dimethylbiphenyl 4,4′-Diisocyanate
CAS: 91-97-4 · C16H12N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 91-97-4
- Molecular Formula
- C16H12N2O2
- Molecular Mass
- 264.28 g/mol
Identifiers
CAS Registry Number
91-97-4
SMILES
Cc1cc(-c2ccc(N=C=O)c(C)c2)ccc1N=C=O
InChI Key
ICLCCFKUSALICQ-UHFFFAOYSA-N
InChI
InChI=1S/C16H12N2O2/c1-11-7-13(3-5-15(11)17-9-19)14-4-6-16(18-10-20)12(2)8-14/h3-8H,1-2H3
Names and Synonyms
- 3,3′-Dimethylbiphenyl 4,4′-Diisocyanate Synonym
- 1,1′-Biphenyl, 4,4′-diisocyanato-3,3′-dimethyl- Synonym
- Isocyanic acid, 3,3′-dimethyl-4,4′-biphenylylene ester Synonym
- 4,4′-Diisocyanato-3,3′-dimethyl-1,1′-biphenyl Synonym
- Bitolylene diisocyanate Synonym
- 3,3′-Dimethyl-4,4′-biphenylylene diisocyanate Synonym
- Nacconate 200 Synonym
- 3,3′-Dimethylbiphenyl 4,4′-diisocyanate Synonym
- 4,4′-Diisocyanato-3,3′-bitolyl Synonym
- 3,3′-Bitolylene-4,4′-diisocyanate Synonym
- 3,3′-Dimethyl-4,4′-biphenylene isocyanate Synonym
- 3,3′-Dimethyl-4,4′-diphenylene diisocyanate Synonym
- 4,4′-Diisocyanato-3,3′-dimethylbiphenyl Synonym
- NSC 9599 Synonym
- o-Tolidine diisocyanate Synonym
- 4,4′-Diisocyanato-3,3-dimethylbiphenyl Synonym
- 3,3′-Dimethyl-4,4′-diisocyanatobiphenyl Synonym
- TODI Synonym
- 4,4′-Diisocyanato-3,3′-dimethyldiphenyl Synonym
- 3,3′-Dimethyl-4,4′-biphenylene diisocyanate Synonym
- 1-Isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.28 g/mol | CAS Common Chemistry |
| 264.284 g/mol | RDKit | |
| Canonical SMILES | O=C=NC=1C=CC(=CC1C)C2=CC=C(N=C=O)C(=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H12N2O2/c1-11-7-13(3-5-15(11)17-9-19)14-4-6-16(18-10-20)12(2)8-14/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ICLCCFKUSALICQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 69.5-70.5 °C | CAS Common Chemistry |
| Name | 3,3′-Dimethylbiphenyl 4,4′-diisocyanate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 58.86 Ų | RDKit |
| LogP | 3.9050400000000023 | RDKit |
| 3.905 | RDKit | |
| Molar Refractivity | 76.91500000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 264.089877624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 264.28 g/mol. Edit any field — others recompute live.
