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Molecule
4-(Dimethylamino)Benzonitrile
CAS: 1197-19-9 · C9H10N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1197-19-9
- Molecular Formula
- C9H10N2
- Molecular Mass
- 146.19 g/mol
Identifiers
CAS Registry Number
1197-19-9
SMILES
CN(C)c1ccc(C#N)cc1
InChI Key
JYMNQRQQBJIMCV-UHFFFAOYSA-N
InChI
InChI=1S/C9H10N2/c1-11(2)9-5-3-8(7-10)4-6-9/h3-6H,1-2H3
Names and Synonyms
- 4-(Dimethylamino)Benzonitrile Systematic Name
- Benzonitrile, 4-(dimethylamino)- Synonym
- Benzonitrile, p-(dimethylamino)- Synonym
- 4-(Dimethylamino)benzonitrile Synonym
- 4-(Dimethylamino)benzenecarbonitrile Synonym
- N,N-Dimethyl-p-cyanoaniline Synonym
- p-Cyano-N,N-dimethylaniline Synonym
- p-(Dimethylamino)benzonitrile Synonym
- 1-(Dimethylamino)-4-cyanobenzene Synonym
- N,N-Dimethyl-4-cyanoaniline Synonym
- 4-Cyano-N,N-dimethylaniline Synonym
- DMABN Synonym
- 1-Cyano-4-(dimethylamino)benzene Synonym
- 4-(Dimethylamino)benzenenitrile Synonym
- NSC 409122 Synonym
- 4-Dimethylaminophenylnitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.19 g/mol | CAS Common Chemistry |
| 146.19299999999998 g/mol | RDKit | |
| 146.193 g/mol | RDKit | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.139 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 318 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=C(C=C1)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10N2/c1-11(2)9-5-3-8(7-10)4-6-9/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JYMNQRQQBJIMCV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74 °C | CAS Common Chemistry |
| Name | 4-(Dimethylamino)benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 27.03 Ų | RDKit |
| LogP | 1.62428 | RDKit |
| 1.6243 | RDKit | |
| Molar Refractivity | 45.48400000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 146.08439832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 146.19 g/mol; density = 1.140 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10N2.
