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Molecule
(2,4,6-Trichlorophenyl)Hydrazine
CAS: 5329-12-4 · C6H5Cl3N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5329-12-4
- Molecular Formula
- C6H5Cl3N2
- Molecular Mass
- 211.48 g/mol
Identifiers
CAS Registry Number
5329-12-4
SMILES
NNc1c(Cl)cc(Cl)cc1Cl
InChI Key
MULHANRBCQBHII-UHFFFAOYSA-N
InChI
InChI=1S/C6H5Cl3N2/c7-3-1-4(8)6(11-10)5(9)2-3/h1-2,11H,10H2
Names and Synonyms
- (2,4,6-Trichlorophenyl)Hydrazine Synonym
- Hydrazine, (2,4,6-trichlorophenyl)- Synonym
- (2,4,6-Trichlorophenyl)hydrazine Synonym
- NSC 1869 Synonym
- N-(2,4,6-Trichlorophenyl)hydrazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.48 g/mol | CAS Common Chemistry |
| 211.47899999999998 g/mol | RDKit | |
| 211.479 g/mol | RDKit | |
| 211.47 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=C(Cl)C(NN)=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5Cl3N2/c7-3-1-4(8)6(11-10)5(9)2-3/h1-2,11H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MULHANRBCQBHII-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138 °C | CAS Common Chemistry |
| Name | (2,4,6-Trichlorophenyl)hydrazine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.05 Ų | RDKit |
| LogP | 2.9324000000000003 | RDKit |
| 2.9324 | RDKit | |
| Molar Refractivity | 49.28210000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 209.9518312 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 211.48 g/mol. Edit any field — others recompute live.
