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Molecule
4-Chlorophenyl Isocyanate
CAS: 104-12-1 · C7H4ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104-12-1
- Molecular Formula
- C7H4ClNO
- Molecular Mass
- 153.57 g/mol
Identifiers
CAS Registry Number
104-12-1
SMILES
O=C=Nc1ccc(Cl)cc1
InChI Key
ADAKRBAJFHTIEW-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
Names and Synonyms
- 4-Chlorophenyl Isocyanate Systematic Name
- Benzene, 1-chloro-4-isocyanato- Synonym
- Isocyanic acid, p-chlorophenyl ester Synonym
- 1-Chloro-4-isocyanatobenzene Synonym
- p-Chlorophenyl isocyanate Synonym
- 4-Chlorophenyl isocyanate Synonym
- 4-Chloroisocyanatobenzene Synonym
- 1-Isocyanato-4-chlorobenzene Synonym
- NSC 76589 Synonym
- 4-Chloro-1-isocyanatobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.57 g/mol | CAS Common Chemistry |
| 153.56799999999998 g/mol | RDKit | |
| 153.568 g/mol | RDKit | |
| 153.565 g/mol | chempirical lib | |
| Canonical SMILES | O=C=NC1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=ADAKRBAJFHTIEW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30-31 °C | CAS Common Chemistry |
| Name | 4-Chlorophenyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.3072999999999997 | RDKit |
| 2.3073 | RDKit | |
| Molar Refractivity | 39.233500000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 152.998141428 g/mol | RDKit |
| Boiling Point | 115-117 °C @ 45 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 153.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4ClNO.
