Back to Search
Molecule
3-Aminobenzonitrile
CAS: 2237-30-1 · C7H6N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2237-30-1
- Molecular Formula
- C7H6N2
- Molecular Mass
- 118.14 g/mol
Identifiers
CAS Registry Number
2237-30-1
SMILES
N#Cc1cccc(N)c1
InChI Key
NJXPYZHXZZCTNI-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2
Names and Synonyms
- 3-Aminobenzonitrile Systematic Name
- Benzonitrile, 3-amino- Synonym
- Benzonitrile, m-amino- Synonym
- 3-Aminobenzonitrile Synonym
- m-Aminobenzonitrile Synonym
- 3-Cyanoaniline Synonym
- m-Cyanoaniline Synonym
- 3-Cyanophenylamine Synonym
- NSC 7626 Synonym
- 3ABN Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.14 g/mol | CAS Common Chemistry |
| 118.13899999999998 g/mol | RDKit | |
| 118.139 g/mol | RDKit | |
| Boiling Point | 289 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=CC(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NJXPYZHXZZCTNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54.3 °C | CAS Common Chemistry |
| Name | 3-Aminobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.81 Ų | RDKit |
| LogP | 1.14048 | RDKit |
| 1.1405 | RDKit | |
| Molar Refractivity | 35.5694 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 118.053098192 g/mol | RDKit |
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
Convert
Quick conversion
MW = 118.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6N2.
