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4-Chlorophenyl Isocyanate
CAS: 104-12-1 | C7H4ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-12-1
Molecular Formula:
C7H4ClNO
Molecular Mass:
153.57 g/mol
Names and Synonyms:
4-Chlorophenyl Isocyanate
Benzene, 1-chloro-4-isocyanato-
Isocyanic acid, p-chlorophenyl ester
1-Chloro-4-isocyanatobenzene
p-Chlorophenyl isocyanate
4-Chlorophenyl isocyanate
4-Chloroisocyanatobenzene
1-Isocyanato-4-chlorobenzene
NSC 76589
4-Chloro-1-isocyanatobenzene
Identifiers:
SMILES:
O=C=Nc1ccc(Cl)cc1
InChI:
InChI=1S/C7H4ClNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
Key Properties
Boiling Point
115-117 °C @ Press: 45 Torr
CAS Common Chemistry
Melting Point
30-31 °C
CAS Common Chemistry
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 | 153.57 g/mol | CAS Common Chemistry |
| 153.56799999999998 g/mol | RDKit | |
| 152.998141428 g/mol | RDKit | |
| Boiling Point | 115-117 °C @ Press: 45 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 39.233500000000014 | RDKit |
