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1-Chloro-3-(Isothiocyanatomethyl)Benzene
CAS: 3694-58-4 | C8H6ClNS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3694-58-4
Molecular Formula:
C8H6ClNS
Molecular Mass:
183.66 g/mol
Names and Synonyms:
1-Chloro-3-(Isothiocyanatomethyl)Benzene
Benzene, 1-chloro-3-(isothiocyanatomethyl)-
Isothiocyanic acid, m-chlorobenzyl ester
Toluene, m-chloro-α-isothiocyanato-
1-Chloro-3-(isothiocyanatomethyl)benzene
3-Chlorobenzyl isothiocyanate
m-Chlorobenzyl isothiocyanate
Identifiers:
SMILES:
S=C=NCc1cccc(Cl)c1
InChI:
InChI=1S/C8H6ClNS/c9-8-3-1-2-7(4-8)5-10-6-11/h1-4H,5H2
Key Properties
Boiling Point
140-145 °C @ Press: 6 Torr
CAS Common Chemistry
Density
1.20 g/cm³
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 | |
| Density | 1.20 g/cm³ | CAS Common Chemistry |
| 1.201 g/cm3 @ Temp: 27 °C | CAS Common Chemistry | |
| Boiling Point | 140-145 °C @ Press: 6 Torr | CAS Common Chemistry |
| Canonical SMILES | S=C=NCC=1C=CC=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClNS/c9-8-3-1-2-7(4-8)5-10-6-11/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GGNLZOLEJMSOKU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloro-3-(isothiocyanatomethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 2.942800000000002 | RDKit |
| Molar Refractivity | 50.182000000000016 | RDKit |
