Back to Search
Molecule
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
Identifiers
CAS Registry Number
2131-55-7
SMILES
S=C=Nc1ccc(Cl)cc1
InChI Key
MZZVFXMTZTVUFO-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
Names and Synonyms
- 4-Chlorophenyl Isothiocyanate Synonym
- Benzene, 1-chloro-4-isothiocyanato- Synonym
- Isothiocyanic acid, p-chlorophenyl ester Synonym
- 1-Chloro-4-isothiocyanatobenzene Synonym
- 4-Chlorophenyl isothiocyanate Synonym
- Sch 20350 Synonym
- p-Chlorophenyl isothiocyanate Synonym
- NSC 20213 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.64 g/mol | CAS Common Chemistry |
| 169.636 g/mol | RDKit | |
| 169.626 g/mol | chempirical lib | |
| 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 |
| 3.0743 | RDKit | |
| Molar Refractivity | 46.13800000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 168.975297808 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 169.64 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4ClNS.
