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Molecule
3-Chlorodiphenylamine
CAS: 101-17-7 · C12H10ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 101-17-7
- Molecular Formula
- C12H10ClN
- Molecular Mass
- 203.67 g/mol
Identifiers
CAS Registry Number
101-17-7
SMILES
Clc1cccc(Nc2ccccc2)c1
InChI Key
OHHIBZKYXJDQEU-UHFFFAOYSA-N
InChI
InChI=1S/C12H10ClN/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9,14H
Names and Synonyms
- 3-Chlorodiphenylamine Systematic Name
- Benzenamine, 3-chloro-N-phenyl- Synonym
- Diphenylamine, 3-chloro- Synonym
- 3-Chloro-N-phenylbenzenamine Synonym
- 3-Chlorodiphenylamine Synonym
- Phenyl(m-chlorophenyl)amine Synonym
- N-(m-Chlorophenyl)aniline Synonym
- N-(3-Chlorophenyl)aniline Synonym
- m-Chlorodiphenylamine Synonym
- N-(3-Chlorophenyl)-N-phenylamine Synonym
- 3-Chloro-N-phenylaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.67 g/mol | CAS Common Chemistry |
| 203.67200000000003 g/mol | RDKit | |
| 203.672 g/mol | RDKit | |
| 203.669 g/mol | chempirical lib | |
| Boiling Point | 338 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=CC(=C1)NC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10ClN/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9,14H | CAS Common Chemistry |
| InChI Key | InChIKey=OHHIBZKYXJDQEU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 3-Chlorodiphenylamine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 4.0836000000000015 | RDKit |
| 4.0836 | RDKit | |
| Molar Refractivity | 61.176700000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 203.050177 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| 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 = 203.67 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H10ClN.
