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4-Chloro-1-Isothiocyanato-2-Methylbenzene
CAS: 23165-53-9 | C8H6ClNS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23165-53-9
Molecular Formula:
C8H6ClNS
Molecular Mass:
183.66 g/mol
Names and Synonyms:
4-Chloro-1-Isothiocyanato-2-Methylbenzene
Benzene, 4-chloro-1-isothiocyanato-2-methyl-
Isothiocyanic acid, 4-chloro-o-tolyl ester
4-Chloro-1-isothiocyanato-2-methylbenzene
4-Chloro-2-methylphenyl isothiocyanate
4-Chloro-o-tolyl isothiocyanate
2-Methyl-4-chlorophenyl isothiocyanate
Identifiers:
SMILES:
Cc1cc(Cl)ccc1N=C=S
InChI:
InChI=1S/C8H6ClNS/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3
Key Properties
Boiling Point
136 °C @ Press: 13 Torr
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 | 183.66 g/mol | CAS Common Chemistry |
| 183.66299999999998 g/mol | RDKit | |
| 182.990947872 g/mol | RDKit | |
| Boiling Point | 136 °C @ Press: 13 Torr | CAS Common Chemistry |
| Canonical SMILES | S=C=NC1=CC=C(Cl)C=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClNS/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XTYLRVPBHHRTMS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-1-isothiocyanato-2-methylbenzene | 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 |
| Molar Refractivity | 50.87500000000002 | RDKit |
