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Molecule
1-(1,1-Dimethylethyl)-4-Isothiocyanatobenzene
CAS: 19241-24-8 · C11H13NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19241-24-8
- Molecular Formula
- C11H13NS
- Molecular Mass
- 191.30 g/mol
Identifiers
CAS Registry Number
19241-24-8
SMILES
CC(C)(C)c1ccc(N=C=S)cc1
InChI Key
OCGNNCBNRBTUCG-UHFFFAOYSA-N
InChI
InChI=1S/C11H13NS/c1-11(2,3)9-4-6-10(7-5-9)12-8-13/h4-7H,1-3H3
Names and Synonyms
- 1-(1,1-Dimethylethyl)-4-Isothiocyanatobenzene Systematic Name
- Benzene, 1-(1,1-dimethylethyl)-4-isothiocyanato- Synonym
- Isothiocyanic acid, p-tert-butylphenyl ester Synonym
- 1-(1,1-Dimethylethyl)-4-isothiocyanatobenzene Synonym
- 4-tert-Butylphenyl isothiocyanate Synonym
- p-tert-Butylphenyl isothiocyanate Synonym
- 1-tert-Butyl-4-isothiocyanatobenzene 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)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 |
| 3.7184 | RDKit | |
| Molar Refractivity | 59.82800000000004 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 | 105 °C @ 1.3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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.
