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Molecule
3-Chlorophenyl Isothiocyanate
CAS: 2392-68-9 · C7H4ClNS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2392-68-9
- Molecular Formula
- C7H4ClNS
- Molecular Mass
- 169.64 g/mol
Identifiers
CAS Registry Number
2392-68-9
SMILES
S=C=Nc1cccc(Cl)c1
InChI Key
WGXCKFMVBAOIFH-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
Names and Synonyms
- 3-Chlorophenyl Isothiocyanate Systematic Name
- Benzene, 1-chloro-3-isothiocyanato- Synonym
- Isothiocyanic acid, m-chlorophenyl ester Synonym
- 1-Chloro-3-isothiocyanatobenzene Synonym
- m-Chlorophenyl isothiocyanate Synonym
- 3-Chlorophenyl isothiocyanate Synonym
- NSC 132371 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.64 g/mol | CAS Common Chemistry |
| 169.63599999999997 g/mol | RDKit | |
| 169.636 g/mol | RDKit | |
| 169.626 g/mol | chempirical lib | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.115 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 249.5 °C | CAS Common Chemistry |
| Canonical SMILES | S=C=NC=1C=CC=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=WGXCKFMVBAOIFH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-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 | 46.13800000000002 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
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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
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MW = 169.64 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4ClNS.
