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Molecule
1-Butyl-4-Isothiocyanatobenzene
CAS: 23165-44-8 · C11H13NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23165-44-8
- Molecular Formula
- C11H13NS
- Molecular Mass
- 191.30 g/mol
Identifiers
CAS Registry Number
23165-44-8
SMILES
CCCCc1ccc(N=C=S)cc1
InChI Key
PXVPXJHMTUKENZ-UHFFFAOYSA-N
InChI
InChI=1S/C11H13NS/c1-2-3-4-10-5-7-11(8-6-10)12-9-13/h5-8H,2-4H2,1H3
Names and Synonyms
- 1-Butyl-4-Isothiocyanatobenzene Systematic Name
- Benzene, 1-butyl-4-isothiocyanato- Synonym
- Isothiocyanic acid, p-butylphenyl ester Synonym
- 1-Butyl-4-isothiocyanatobenzene Synonym
- 4-Butylphenyl isothiocyanate Synonym
- 4-n-Butylphenyl isothiocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.30 g/mol | CAS Common Chemistry |
| 191.299 g/mol | RDKit | |
| 191.292 g/mol | chempirical lib | |
| 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 |
| 3.7635 | RDKit | |
| Molar Refractivity | 59.74000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 191.076870416 g/mol | RDKit |
| Boiling Point | 165-168 °C @ 17 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
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MW = 191.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13NS.
