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3-Chlorodiphenylamine
CAS: 101-17-7 | C12H10ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
101-17-7
Molecular Formula:
C12H10ClN
Molecular Mass:
203.67 g/mol
Names and Synonyms:
3-Chlorodiphenylamine
Benzenamine, 3-chloro-N-phenyl-
Diphenylamine, 3-chloro-
3-Chloro-N-phenylbenzenamine
3-Chlorodiphenylamine
Phenyl(m-chlorophenyl)amine
N-(m-Chlorophenyl)aniline
N-(3-Chlorophenyl)aniline
m-Chlorodiphenylamine
N-(3-Chlorophenyl)-N-phenylamine
3-Chloro-N-phenylaniline
Identifiers:
SMILES:
Clc1cccc(Nc2ccccc2)c1
InChI:
InChI=1S/C12H10ClN/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9,14H
Key Properties
Boiling Point
338 °C
CAS Common Chemistry
Melting Point
112 °C @ Solvent: Methanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.67 g/mol | CAS Common Chemistry |
| 203.67200000000003 g/mol | RDKit | |
| 203.050177 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 61.176700000000025 | RDKit |
