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Molecule
Benzene, 1-Chloro-3-Isothiocyanato-2-Methyl-
CAS: 19241-35-1 · C8H6ClNS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 19241-35-1
- Molecular Formula
- C8H6ClNS
- Molecular Mass
- 183.66 g/mol
Identifiers
CAS Registry Number
19241-35-1
SMILES
Cc1c(Cl)cccc1N=C=S
InChI Key
ZXEZATIRZLJXFU-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClNS/c1-6-7(9)3-2-4-8(6)10-5-11/h2-4H,1H3
Names and Synonyms
- Benzene, 1-Chloro-3-Isothiocyanato-2-Methyl- Systematic Name
- Benzene, 1-chloro-3-isothiocyanato-2-methyl- Synonym
- Isothiocyanic acid, 3-chloro-o-tolyl ester Synonym
- Toluene, 2-chloro-6-isothiocyanato- Synonym
- 3-Chloro-o-tolyl isothiocyanate Synonym
- 3-Chloro-2-methylphenyl isothiocyanate Synonym
- NSC 134676 Synonym
- 1-Chloro-3-isothiocyanato-2-methylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.66 g/mol | CAS Common Chemistry |
| 183.66299999999998 g/mol | RDKit | |
| 183.663 g/mol | RDKit | |
| 183.653 g/mol | chempirical lib | |
| Canonical SMILES | S=C=NC=1C=CC=C(Cl)C1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClNS/c1-6-7(9)3-2-4-8(6)10-5-11/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZXEZATIRZLJXFU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzene, 1-chloro-3-isothiocyanato-2-methyl- | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.382720000000001 | RDKit |
| 3.3827 | RDKit | |
| Molar Refractivity | 50.875000000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 182.990947872 g/mol | RDKit |
| Boiling Point | 99 °C @ 2-3 Torr | CAS Common Chemistry |
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
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MW = 183.66 g/mol. Edit any field — others recompute live.
Related
Related molecules
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Benzene, 4-chloro-1-isothiocyanato-2-methyl-
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Benzothiazole, 2-chloro-4-methyl-
CAS 3622-32-0
Benzene, 1-chloro-4-(isothiocyanatomethyl)-
CAS 3694-45-9
