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3-Chloro-4-Methylphenyl Isocyanate
CAS: 28479-22-3 | C8H6ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28479-22-3
Molecular Formula:
C8H6ClNO
Molecular Mass:
167.60 g/mol
Names and Synonyms:
3-Chloro-4-Methylphenyl Isocyanate
Benzene, 2-chloro-4-isocyanato-1-methyl-
Isocyanic acid, 3-chloro-p-tolyl ester
2-Chloro-4-isocyanato-1-methylbenzene
3-Chloro-4-methylphenyl isocyanate
3-Chloro-p-tolyl isocyanate
3-Chloro-4-tolyl isocyanate
1-Chloro-5-isocyanato-2-methylbenzene
p-Methyl-m-chlorophenyl isocyanate
Identifiers:
SMILES:
Cc1ccc(N=C=O)cc1Cl
InChI:
InChI=1S/C8H6ClNO/c1-6-2-3-7(10-5-11)4-8(6)9/h2-4H,1H3
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 | 167.60 g/mol | CAS Common Chemistry |
| 167.595 g/mol | RDKit | |
| 167.013791492 g/mol | RDKit | |
| Canonical SMILES | O=C=NC1=CC=C(C(Cl)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClNO/c1-6-2-3-7(10-5-11)4-8(6)9/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UKTKKMZDESVUEE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-4-methylphenyl 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 | 2.6157200000000014 | RDKit |
| Molar Refractivity | 43.970500000000015 | RDKit |
