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Molecule
3-Chloro-4-Methylphenyl Isocyanate
CAS: 28479-22-3 · C8H6ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28479-22-3
- Molecular Formula
- C8H6ClNO
- Molecular Mass
- 167.60 g/mol
Identifiers
CAS Registry Number
28479-22-3
SMILES
Cc1ccc(N=C=O)cc1Cl
InChI Key
UKTKKMZDESVUEE-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClNO/c1-6-2-3-7(10-5-11)4-8(6)9/h2-4H,1H3
Names and Synonyms
- 3-Chloro-4-Methylphenyl Isocyanate Systematic Name
- Benzene, 2-chloro-4-isocyanato-1-methyl- Synonym
- Isocyanic acid, 3-chloro-p-tolyl ester Synonym
- 2-Chloro-4-isocyanato-1-methylbenzene Synonym
- 3-Chloro-4-methylphenyl isocyanate Synonym
- 3-Chloro-p-tolyl isocyanate Synonym
- 3-Chloro-4-tolyl isocyanate Synonym
- 1-Chloro-5-isocyanato-2-methylbenzene Synonym
- p-Methyl-m-chlorophenyl isocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.60 g/mol | CAS Common Chemistry |
| 167.595 g/mol | RDKit | |
| 167.592 g/mol | chempirical lib | |
| 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 |
| 2.6157 | RDKit | |
| Molar Refractivity | 43.970500000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 167.013791492 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 167.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6ClNO.
