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Molecule
N1-(4-Chlorophenyl)-1,2-Benzenediamine
CAS: 68817-71-0 · C12H11ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68817-71-0
- Molecular Formula
- C12H11ClN2
- Molecular Mass
- 218.69 g/mol
Identifiers
CAS Registry Number
68817-71-0
SMILES
Nc1ccccc1Nc1ccc(Cl)cc1
InChI Key
WEUBIWJPIRTWDF-UHFFFAOYSA-N
InChI
InChI=1S/C12H11ClN2/c13-9-5-7-10(8-6-9)15-12-4-2-1-3-11(12)14/h1-8,15H,14H2
Names and Synonyms
- N1-(4-Chlorophenyl)-1,2-Benzenediamine Systematic Name
- 1,2-Benzenediamine, N1-(4-chlorophenyl)- Synonym
- 1,2-Benzenediamine, N-(4-chlorophenyl)- Synonym
- N1-(4-Chlorophenyl)-1,2-benzenediamine Synonym
- N-(p-Chlorophenyl)-o-phenylenediamine Synonym
- N-(4-Chlorophenyl)-1,2-phenylenediamine Synonym
- N-(4-Chlorophenyl)benzene-1,2-diamine Synonym
- 1-N-(4-Chlorophenyl)benzene-1,2-diamine Synonym
- 1,2-Benzenediamine N1-(4-chlorophenyl)- Synonym
- 2-N-(4-Chlorophenyl)benzene-1,2-diamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.69 g/mol | CAS Common Chemistry |
| 218.687 g/mol | RDKit | |
| 218.684 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(C=C1)NC=2C=CC=CC2N | CAS Common Chemistry |
| InChI | InChI=1S/C12H11ClN2/c13-9-5-7-10(8-6-9)15-12-4-2-1-3-11(12)14/h1-8,15H,14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WEUBIWJPIRTWDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120-121 °C | CAS Common Chemistry |
| Name | N1-(4-Chlorophenyl)-1,2-benzenediamine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 38.05 Ų | RDKit |
| LogP | 3.6658000000000017 | RDKit |
| 3.6658 | RDKit | |
| Molar Refractivity | 65.58910000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 218.061076032 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 218.69 g/mol. Edit any field — others recompute live.
