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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
Names and Synonyms:
3,3′-Dimethylbiphenyl 4,4′-Diisocyanate
1,1′-Biphenyl, 4,4′-diisocyanato-3,3′-dimethyl-
Isocyanic acid, 3,3′-dimethyl-4,4′-biphenylylene ester
4,4′-Diisocyanato-3,3′-dimethyl-1,1′-biphenyl
Bitolylene diisocyanate
3,3′-Dimethyl-4,4′-biphenylylene diisocyanate
Nacconate 200
3,3′-Dimethylbiphenyl 4,4′-diisocyanate
4,4′-Diisocyanato-3,3′-bitolyl
3,3′-Bitolylene-4,4′-diisocyanate
3,3′-Dimethyl-4,4′-biphenylene isocyanate
3,3′-Dimethyl-4,4′-diphenylene diisocyanate
4,4′-Diisocyanato-3,3′-dimethylbiphenyl
NSC 9599
o-Tolidine diisocyanate
4,4′-Diisocyanato-3,3-dimethylbiphenyl
3,3′-Dimethyl-4,4′-diisocyanatobiphenyl
TODI
4,4′-Diisocyanato-3,3′-dimethyldiphenyl
3,3′-Dimethyl-4,4′-biphenylene diisocyanate
1-Isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene
Identifiers:
SMILES:
Cc1cc(-c2ccc(N=C=O)c(C)c2)ccc1N=C=O
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
Key Properties
Melting Point
69.5-70.5 °C
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 | 264.28 g/mol | CAS Common Chemistry |
| 264.284 g/mol | RDKit | |
| 264.089877624 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 |
| Molar Refractivity | 76.91500000000003 | RDKit |
