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Molecule
1-Chloro-4-(Isothiocyanatomethyl)Benzene
CAS: 3694-45-9 · C8H6ClNS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3694-45-9
- Molecular Formula
- C8H6ClNS
- Molecular Mass
- 183.66 g/mol
Identifiers
CAS Registry Number
3694-45-9
SMILES
S=C=NCc1ccc(Cl)cc1
InChI Key
DEHXIHUIYSXZNH-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClNS/c9-8-3-1-7(2-4-8)5-10-6-11/h1-4H,5H2
Names and Synonyms
- 1-Chloro-4-(Isothiocyanatomethyl)Benzene Systematic Name
- Benzene, 1-chloro-4-(isothiocyanatomethyl)- Synonym
- Isothiocyanic acid, p-chlorobenzyl ester Synonym
- Toluene, p-chloro-α-isothiocyanato- Synonym
- 1-Chloro-4-(isothiocyanatomethyl)benzene Synonym
- p-Chlorobenzyl isothiocyanate Synonym
- 4-Chlorobenzyl isothiocyanate Synonym
- 1-Isothiocyanatomethyl-4-chlorobenzene Synonym
- NSC 221238 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.66 g/mol | CAS Common Chemistry |
| 183.663 g/mol | RDKit | |
| 183.653 g/mol | chempirical lib | |
| Density | 1.29 g/cm³ | CAS Common Chemistry |
| 1.291 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | S=C=NCC1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClNS/c9-8-3-1-7(2-4-8)5-10-6-11/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DEHXIHUIYSXZNH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloro-4-(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 | 2.942800000000001 | RDKit |
| 2.9428 | RDKit | |
| Molar Refractivity | 50.182000000000016 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 | 105-108 °C @ 0.35 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; density = 1.290 g/mL. Edit any field — others recompute live.
Related
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