3-Aminobenzonitrile
Synonym(s):3-Cyanoaniline
- CAS NO.：2237-30-1
- Empirical Formula: C7H6N2
- Molecular Weight: 118.14
- MDL number: MFCD00007756
- EINECS: 218-800-5
- SAFETY DATA SHEET (SDS)
- Update Date: 2024-10-07 20:30:15
What is 3-Aminobenzonitrile?
Chemical properties
BROWN CRYSTALLINE SOLID
The Uses of 3-Aminobenzonitrile
3-Aminobenzonitrile was used in the synthesis of series of 1-substituted-3(5)-(6-methylpyridin-2-yl)-4-(quinoxalin-6-yl)pyrazoles. It was also used in the preparation of highly substituted γ-lactam analogues of a thiazolidinone follicle stimulating hormone receptor agonist.
General Description
3-Aminobenzonitrile on condensation reaction with 4-isothiocyanato-4-methyl pentane-2-one gives condensed monocyclic pyrimidine derivatives.
Properties of 3-Aminobenzonitrile
| Melting point: | 48-53 °C(lit.) |
| Boiling point: | 288-290 °C |
| Density | 1.5511 (rough estimate) |
| refractive index | 1.5500 (estimate) |
| Flash point: | 112 °C |
| solubility | soluble in Methanol |
| form | Crystalline Solid |
| pka | 2.75(at 25℃) |
| color | Brown |
| BRN | 636498 |
| InChI | InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 |
| CAS DataBase Reference | 2237-30-1(CAS DataBase Reference) |
| NIST Chemistry Reference | Benzonitrile, 3-amino-(2237-30-1) |
Safety information for 3-Aminobenzonitrile
| Signal word | Warning |
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H317:Sensitisation, Skin |
| Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P280:Wear protective gloves/protective clothing/eye protection/face protection. P301+P312:IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. |
Computed Descriptors for 3-Aminobenzonitrile
| InChIKey | NJXPYZHXZZCTNI-UHFFFAOYSA-N |
| SMILES | C(#N)C1=CC=CC(N)=C1 |
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