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Molecule
2,5-Dimethylphenyl Isocyanate
CAS: 40397-98-6 · C9H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40397-98-6
- Molecular Formula
- C9H9NO
- Molecular Mass
- 147.18 g/mol
Identifiers
CAS Registry Number
40397-98-6
SMILES
Cc1ccc(C)c(N=C=O)c1
InChI Key
SOXVXJQIQVOCAY-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO/c1-7-3-4-8(2)9(5-7)10-6-11/h3-5H,1-2H3
Names and Synonyms
- 2,5-Dimethylphenyl Isocyanate Systematic Name
- Benzene, 2-isocyanato-1,4-dimethyl- Synonym
- 2-Isocyanato-1,4-dimethylbenzene Synonym
- 2,5-Dimethylphenyl isocyanate Synonym
- NSC 152098 Synonym
- 1-Isocyanato-2,5-dimethylbenzene Synonym
- Isocyanato-1,4-dimethylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.18 g/mol | CAS Common Chemistry |
| 147.17700000000002 g/mol | RDKit | |
| 147.177 g/mol | RDKit | |
| Canonical SMILES | O=C=NC1=CC(=CC=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO/c1-7-3-4-8(2)9(5-7)10-6-11/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SOXVXJQIQVOCAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5-Dimethylphenyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.43 Ų | RDKit |
| LogP | 2.27074 | RDKit |
| 2.2707 | RDKit | |
| Molar Refractivity | 43.69750000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 147.068413908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
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MW = 147.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO.
