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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 Weight:
153.56799999999998 g/mol
Names and Synonyms:
4-Chlorophenyl Isocyanate
Isocyanic acid, p-chlorophenyl ester
4-Chloro-1-isocyanatobenzene
1-Isocyanato-4-chlorobenzene
p-Chlorophenyl isocyanate
Benzene, 1-chloro-4-isocyanato-
NSC 76589
1-Chloro-4-isocyanatobenzene
4-Chloroisocyanatobenzene
4-Chlorophenyl isocyanate
Identifiers:
SMILES:
O=C=Nc1ccc(Cl)cc1
InChI:
InChI=1S/C7H4ClNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 153.56799999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.998141428 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 29.43 Ų | RDKit |
| Physical Properties | LogP | 2.3072999999999997 | RDKit |
| molecular_mass | 153.57 g/mol | Legacy Database | |
| cas-boiling-point | 115-117 °C @ Press: 45 Torr | Legacy Database | |
| cas-canonical-smile | O=C=NC1=CC=C(Cl)C=C1 | Legacy Database | |
| cas-inchi | InChI=1S/C7H4ClNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H | Legacy Database | |
| cas-inchi-key | InChIKey=ADAKRBAJFHTIEW-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 30-31 °C | Legacy Database | |
| cas-name | 4-Chlorophenyl isocyanate | Legacy Database | |
| Molar | Molar Refractivity | 39.233500000000014 | RDKit |
