Back to Search
Molecule
(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
Identifiers
CAS Registry Number
32393-32-1
SMILES
CC(N=C=S)c1ccccc1
InChI Key
QQCJPTVZIZVKEZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NS/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3
Names and Synonyms
- (1-Isothiocyanatoethyl)Benzene Common Name
- Benzene, (1-isothiocyanatoethyl)- Synonym
- Isothiocyanic acid, α-methylbenzyl ester Synonym
- (1-Isothiocyanatoethyl)benzene Synonym
- 1-Phenylethyl isothiocyanate Synonym
- α-Methylbenzylisothiocyanate Synonym
- NSC 221236 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.24 g/mol | CAS Common Chemistry |
| 163.245 g/mol | RDKit | |
| 163.238 g/mol | chempirical lib | |
| 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 |
| 2.8504 | RDKit | |
| Molar Refractivity | 49.883000000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 163.045570288 g/mol | RDKit |
| Boiling Point | 122-123 °C @ 12 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
Convert
Quick conversion
MW = 163.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NS.
