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Molecule
4-Isothiocyanato-N,N-Dimethylbenzenamine
CAS: 2131-64-8 · C9H10N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2131-64-8
- Molecular Formula
- C9H10N2S
- Molecular Mass
- 178.26 g/mol
Identifiers
CAS Registry Number
2131-64-8
SMILES
CN(C)c1ccc(N=C=S)cc1
InChI Key
HRDJPEMAGYHSJR-UHFFFAOYSA-N
InChI
InChI=1S/C9H10N2S/c1-11(2)9-5-3-8(4-6-9)10-7-12/h3-6H,1-2H3
Names and Synonyms
- 4-Isothiocyanato-N,N-Dimethylbenzenamine Synonym
- Benzenamine, 4-isothiocyanato-N,N-dimethyl- Synonym
- Isothiocyanic acid, p-(dimethylamino)phenyl ester Synonym
- Aniline, p-isothiocyanato-N,N-dimethyl- Synonym
- 4-Isothiocyanato-N,N-dimethylbenzenamine Synonym
- p-Isothiocyanato-N,N-dimethylaniline Synonym
- p-(Dimethylamino)phenyl isothiocyanate Synonym
- 4-(N,N-Dimethylamino)phenyl isothiocyanate Synonym
- 4-(Dimethylamino)phenyl isothiocyanate Synonym
- NSC 196179 Synonym
- (4-Isothiocyanatophenyl)dimethylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.26 g/mol | CAS Common Chemistry |
| 178.253 g/mol | chempirical lib | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.12 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | S=C=NC1=CC=C(C=C1)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10N2S/c1-11(2)9-5-3-8(4-6-9)10-7-12/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HRDJPEMAGYHSJR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 73 °C | CAS Common Chemistry |
| Name | 4-Isothiocyanato-N,N-dimethylbenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 15.6 Ų | RDKit |
| LogP | 2.4869000000000003 | RDKit |
| 2.4869 | RDKit | |
| Molar Refractivity | 55.45500000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 178.05646932 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
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20
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 = 178.26 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10N2S.
