Back to Search
1-(1,1-Dimethylethyl)-4-Isothiocyanatobenzene
CAS: 19241-24-8 | C11H13NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19241-24-8
Molecular Formula:
C11H13NS
Molecular Mass:
191.30 g/mol
Names and Synonyms:
1-(1,1-Dimethylethyl)-4-Isothiocyanatobenzene
Benzene, 1-(1,1-dimethylethyl)-4-isothiocyanato-
Isothiocyanic acid, p-tert-butylphenyl ester
1-(1,1-Dimethylethyl)-4-isothiocyanatobenzene
4-tert-Butylphenyl isothiocyanate
p-tert-Butylphenyl isothiocyanate
1-tert-Butyl-4-isothiocyanatobenzene
Identifiers:
SMILES:
CC(C)(C)c1ccc(N=C=S)cc1
InChI:
InChI=1S/C11H13NS/c1-11(2,3)9-4-6-10(7-5-9)12-8-13/h4-7H,1-3H3
Key Properties
Boiling Point
105 °C @ Press: 1.3 Torr
CAS Common Chemistry
Melting Point
30 °C
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 | 191.30 g/mol | CAS Common Chemistry |
| 191.299 g/mol | RDKit | |
| 191.076870416 g/mol | RDKit | |
| Boiling Point | 105 °C @ Press: 1.3 Torr | CAS Common Chemistry |
| Canonical SMILES | S=C=NC1=CC=C(C=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NS/c1-11(2,3)9-4-6-10(7-5-9)12-8-13/h4-7H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OCGNNCBNRBTUCG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30 °C | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethyl)-4-isothiocyanatobenzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 3.7184000000000026 | RDKit |
| Molar Refractivity | 59.82800000000004 | RDKit |
