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Molecule
Toluene 2,6-Diisocyanate
CAS: 91-08-7 · C9H6N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 91-08-7
- Molecular Formula
- C9H6N2O2
- Molecular Mass
- 174.16 g/mol
Identifiers
CAS Registry Number
91-08-7
SMILES
Cc1c(N=C=O)cccc1N=C=O
InChI Key
RUELTTOHQODFPA-UHFFFAOYSA-N
InChI
InChI=1S/C9H6N2O2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13/h2-4H,1H3
Names and Synonyms
- Toluene 2,6-Diisocyanate Synonym
- Benzene, 1,3-diisocyanato-2-methyl- Synonym
- Isocyanic acid, 2-methyl-m-phenylene ester Synonym
- 1,3-Diisocyanato-2-methylbenzene Synonym
- 2,6-Diisocyanatotoluene Synonym
- m-Tolylene diisocyanate Synonym
- Toluene 2,6-diisocyanate Synonym
- Tolylene 2,6-diisocyanate Synonym
- 2-Methyl-m-phenylene isocyanate Synonym
- 2,6-Toluylene diisocyanate Synonym
- 2,6-TDI Synonym
- 2-Methyl-1,3-phenylene diisocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.16 g/mol | CAS Common Chemistry |
| 174.15899999999996 g/mol | RDKit | |
| 174.159 g/mol | RDKit | |
| Density | 1.22 g/cm³ | CAS Common Chemistry |
| 1.22 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C=NC1=CC=CC(N=C=O)=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C9H6N2O2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RUELTTOHQODFPA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 18.3 °C | CAS Common Chemistry |
| Name | Toluene 2,6-diisocyanate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.86 Ų | RDKit |
| LogP | 1.9296200000000001 | RDKit |
| 1.9296 | RDKit | |
| Molar Refractivity | 46.74200000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 174.042927432 g/mol | RDKit |
| Boiling Point | 129-133 °C @ 18 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
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MW = 174.16 g/mol; density = 1.220 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6N2O2.
