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Molecule
Benzonitrile, 4-Hydrazinyl-, Hydrochloride (1:1)
CAS: 2863-98-1 · C7H8ClN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2863-98-1
- Molecular Formula
- C7H8ClN3
- Molecular Mass
- 169.62 g/mol
Identifiers
CAS Registry Number
2863-98-1
SMILES
Cl.N#Cc1ccc(NN)cc1
InChI Key
UXDLLFIRCVPPQP-UHFFFAOYSA-N
InChI
InChI=1S/C7H7N3.ClH/c8-5-6-1-3-7(10-9)4-2-6;/h1-4,10H,9H2;1H
Names and Synonyms
- Benzonitrile, 4-Hydrazinyl-, Hydrochloride (1:1) Systematic Name
- Benzonitrile, 4-hydrazinyl-, hydrochloride (1:1) Synonym
- Benzonitrile, p-hydrazino-, monohydrochloride Synonym
- Benzonitrile, 4-hydrazino-, monohydrochloride Synonym
- Benzonitrile, p-hydrazino-, hydrochloride Synonym
- (4-Cyanophenyl)hydrazine hydrochloride Synonym
- 4-Hydrazinobenzonitrile monohydrochloride Synonym
- 4-(Hydrazino)benzonitrile hydrochloride Synonym
- p-Cyanophenylhydrazine hydrochloride Synonym
- 4-Hydrazinylbenzonitrile hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.62 g/mol | CAS Common Chemistry |
| 169.61499999999998 g/mol | RDKit | |
| 169.615 g/mol | RDKit | |
| 169.612 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N#CC1=CC=C(C=C1)NN | CAS Common Chemistry |
| InChI | InChI=1S/C7H7N3.ClH/c8-5-6-1-3-7(10-9)4-2-6;/h1-4,10H,9H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=UXDLLFIRCVPPQP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 240 °C | CAS Common Chemistry |
| Name | Benzonitrile, 4-hydrazinyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.84 Ų | RDKit |
| LogP | 1.2656799999999997 | RDKit |
| 1.2657 | RDKit | |
| Molar Refractivity | 46.21510000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 169.040674936 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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120
100
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40
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 = 169.62 g/mol. Edit any field — others recompute live.
