Back to Search
2-Chlorophenyl Isocyanate
CAS: 3320-83-0 | C7H4ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3320-83-0
Molecular Formula:
C7H4ClNO
Molecular Weight:
153.56799999999996 g/mol
Names and Synonyms:
2-Chlorophenyl Isocyanate
2-Chlorobenzene isocyanate
NSC 8761
2-Chlorophenyl isocyanate
o-Chlorophenyl isocyanate
1-Chloro-2-isocyanatobenzene
Isoacyanic acid, o-chlorophenyl ester
Isocyanic acid, o-chlorophenyl ester
Benzene, 1-chloro-2-isocyanato-
Identifiers:
SMILES:
O=C=Nc1ccccc1Cl
InChI:
InChI=1S/C7H4ClNO/c8-6-3-1-2-4-7(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 |
|---|---|---|---|
| Physical Properties | molecular_mass | 153.57 g/mol | Legacy Database |
| cas-boiling-point | 200 °C | Legacy Database | |
| cas-canonical-smile | O=C=NC=1C=CC=CC1Cl | Legacy Database | |
| cas-inchi | InChI=1S/C7H4ClNO/c8-6-3-1-2-4-7(6)9-5-10/h1-4H | Legacy Database | |
| cas-inchi-key | InChIKey=NOHQUGRVHSJYMR-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 30.5 °C | Legacy Database | |
| cas-name | 2-Chlorophenyl isocyanate | Legacy Database | |
| LogP | 2.3073000000000006 | RDKit | |
| Molecular | Molecular Weight | 153.56799999999996 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 |
| Molar | Molar Refractivity | 39.233500000000014 | RDKit |
