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1-Butyl-4-Isothiocyanatobenzene
CAS: 23165-44-8 | C11H13NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23165-44-8
Molecular Formula:
C11H13NS
Molecular Mass:
191.30 g/mol
Names and Synonyms:
1-Butyl-4-Isothiocyanatobenzene
Benzene, 1-butyl-4-isothiocyanato-
Isothiocyanic acid, p-butylphenyl ester
1-Butyl-4-isothiocyanatobenzene
4-Butylphenyl isothiocyanate
4-n-Butylphenyl isothiocyanate
Identifiers:
SMILES:
CCCCc1ccc(N=C=S)cc1
InChI:
InChI=1S/C11H13NS/c1-2-3-4-10-5-7-11(8-6-10)12-9-13/h5-8H,2-4H2,1H3
Key Properties
Boiling Point
165-168 °C @ Press: 17 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 | 191.30 g/mol | CAS Common Chemistry |
| 191.299 g/mol | RDKit | |
| 191.076870416 g/mol | RDKit | |
| Boiling Point | 165-168 °C @ Press: 17 Torr | CAS Common Chemistry |
| Canonical SMILES | S=C=NC1=CC=C(C=C1)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NS/c1-2-3-4-10-5-7-11(8-6-10)12-9-13/h5-8H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PXVPXJHMTUKENZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Butyl-4-isothiocyanatobenzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.763500000000003 | RDKit |
| Molar Refractivity | 59.74000000000004 | RDKit |
