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3-Phenylpropyl Isothiocyanate
CAS: 2627-27-2 | C10H11NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2627-27-2
Molecular Formula:
C10H11NS
Molecular Mass:
177.27 g/mol
Names and Synonyms:
3-Phenylpropyl Isothiocyanate
Benzene, (3-isothiocyanatopropyl)-
Isothiocyanic acid, 3-phenylpropyl ester
(3-Isothiocyanatopropyl)benzene
Phenylpropyl mustard oil
3-Phenylpropyl isothiocyanate
Identifiers:
SMILES:
S=C=NCCCc1ccccc1
InChI:
InChI=1S/C10H11NS/c12-9-11-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2
Key Properties
Boiling Point
130 °C @ Press: 2 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 | 177.27 g/mol | CAS Common Chemistry |
| 177.27200000000002 g/mol | RDKit | |
| 177.061220352 g/mol | RDKit | |
| Boiling Point | 130 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | S=C=NCCCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NS/c12-9-11-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GRUOGLPIAPZLHJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Phenylpropyl isothiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 2.7220000000000004 | RDKit |
| Molar Refractivity | 54.65600000000003 | RDKit |
