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Molecule
4-Chloro-N1-Ethyl-1,2-Benzenediamine
CAS: 62476-15-7 · C8H11ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 62476-15-7
- Molecular Formula
- C8H11ClN2
- Molecular Mass
- 170.64 g/mol
Identifiers
CAS Registry Number
62476-15-7
SMILES
CCNc1ccc(Cl)cc1N
InChI Key
BYXHQRLOVDLFCT-UHFFFAOYSA-N
InChI
InChI=1S/C8H11ClN2/c1-2-11-8-4-3-6(9)5-7(8)10/h3-5,11H,2,10H2,1H3
Names and Synonyms
- 4-Chloro-N1-Ethyl-1,2-Benzenediamine Synonym
- 1,2-Benzenediamine, 4-chloro-N1-ethyl- Synonym
- o-Phenylenediamine, 4-chloro-N1-ethyl- Synonym
- 4-Chloro-N1-ethyl-1,2-benzenediamine Synonym
- N-Ethyl-4-chloro-1,2-benzenediamine Synonym
- 4-Chloro-N1-ethylbenzene-1,2-diamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.64 g/mol | CAS Common Chemistry |
| 170.64299999999997 g/mol | RDKit | |
| 170.643 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=C(NCC)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H11ClN2/c1-2-11-8-4-3-6(9)5-7(8)10/h3-5,11H,2,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BYXHQRLOVDLFCT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61 °C @ Solvent: Water, Ethanol | CAS Common Chemistry |
| Name | 4-Chloro-N1-ethyl-1,2-benzenediamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.05 Ų | RDKit |
| LogP | 2.3539999999999996 | RDKit |
| 2.354 | RDKit | |
| Molar Refractivity | 50.02810000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 170.061076032 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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 = 170.64 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11ClN2.
