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(1-Isothiocyanatoethyl)Benzene
CAS: 32393-32-1 | C9H9NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32393-32-1
Molecular Formula:
C9H9NS
Molecular Mass:
163.24 g/mol
Names and Synonyms:
(1-Isothiocyanatoethyl)Benzene
Benzene, (1-isothiocyanatoethyl)-
Isothiocyanic acid, α-methylbenzyl ester
(1-Isothiocyanatoethyl)benzene
1-Phenylethyl isothiocyanate
α-Methylbenzylisothiocyanate
NSC 221236
Identifiers:
SMILES:
CC(N=C=S)c1ccccc1
InChI:
InChI=1S/C9H9NS/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3
Key Properties
Boiling Point
122-123 °C @ Press: 12 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 | 163.24 g/mol | CAS Common Chemistry |
| 163.245 g/mol | RDKit | |
| 163.045570288 g/mol | RDKit | |
| Boiling Point | 122-123 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | S=C=NC(C=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NS/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QQCJPTVZIZVKEZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (1-Isothiocyanatoethyl)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 | 2.8504000000000005 | RDKit |
| Molar Refractivity | 49.883000000000024 | RDKit |
