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4-Chlorophenyl Isothiocyanate
CAS: 2131-55-7 | C7H4ClNS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2131-55-7
Molecular Formula:
C7H4ClNS
Molecular Mass:
169.64 g/mol
Names and Synonyms:
4-Chlorophenyl Isothiocyanate
Benzene, 1-chloro-4-isothiocyanato-
Isothiocyanic acid, p-chlorophenyl ester
1-Chloro-4-isothiocyanatobenzene
4-Chlorophenyl isothiocyanate
Sch 20350
p-Chlorophenyl isothiocyanate
NSC 20213
Identifiers:
SMILES:
S=C=Nc1ccc(Cl)cc1
InChI:
InChI=1S/C7H4ClNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
Key Properties
Boiling Point
249.5 °C
CAS Common Chemistry
Melting Point
46 °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 | 169.64 g/mol | CAS Common Chemistry |
| 169.636 g/mol | RDKit | |
| 168.975297808 g/mol | RDKit | |
| Boiling Point | 249.5 °C | CAS Common Chemistry |
| Canonical SMILES | S=C=NC1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=MZZVFXMTZTVUFO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46 °C | CAS Common Chemistry |
| Name | 4-Chlorophenyl isothiocyanate | 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 | 12.36 Ų | RDKit |
| LogP | 3.074300000000001 | RDKit |
| Molar Refractivity | 46.13800000000001 | RDKit |
