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Molecule
2-Amino-5-Chlorobenzonitrile
CAS: 5922-60-1 · C7H5ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5922-60-1
- Molecular Formula
- C7H5ClN2
- Molecular Mass
- 152.58 g/mol
Identifiers
CAS Registry Number
5922-60-1
SMILES
N#Cc1cc(Cl)ccc1N
InChI Key
QYRDWARBHMCOAG-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClN2/c8-6-1-2-7(10)5(3-6)4-9/h1-3H,10H2
Names and Synonyms
- 2-Amino-5-Chlorobenzonitrile Synonym
- Benzonitrile, 2-amino-5-chloro- Synonym
- Anthranilonitrile, 5-chloro- Synonym
- 2-Amino-5-chlorobenzonitrile Synonym
- 2-Cyano-4-chloroaniline Synonym
- 6-Amino-3-chlorobenzonitrile Synonym
- 4-Chloro-2-cyanoaniline Synonym
- 5-Chloroanthranilonitrile Synonym
- 2-Amino-5-chlorobenzenecarbonitrile Synonym
- 5-Chloro-2-aminobenzonitrile Synonym
- 1-Cyano-2-amino-5-chlorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.58 g/mol | CAS Common Chemistry |
| 152.58399999999997 g/mol | RDKit | |
| 152.584 g/mol | RDKit | |
| 152.581 g/mol | chempirical lib | |
| Boiling Point | 133.5 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC(Cl)=CC=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClN2/c8-6-1-2-7(10)5(3-6)4-9/h1-3H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QYRDWARBHMCOAG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 97 °C | CAS Common Chemistry |
| Name | 2-Amino-5-chlorobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.7938799999999997 | RDKit |
| 1.7939 | RDKit | |
| Molar Refractivity | 40.57940000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 152.01412584 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 152.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5ClN2.
