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4′-Chloro[1,1′-Biphenyl]-2-Amine
CAS: 1204-44-0 | C12H10ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1204-44-0
Molecular Formula:
C12H10ClN
Molecular Mass:
203.67 g/mol
Names and Synonyms:
4′-Chloro[1,1′-Biphenyl]-2-Amine
[1,1′-Biphenyl]-2-amine, 4′-chloro-
2-Biphenylamine, 4′-chloro-
4′-Chloro[1,1′-biphenyl]-2-amine
2-Amino-4′-chlorobiphenyl
NSC 95712
4′-Chlorobiphenyl-2-ylamine
2-(4-Chlorophenyl)aniline
Identifiers:
SMILES:
Nc1ccccc1-c1ccc(Cl)cc1
InChI:
InChI=1S/C12H10ClN/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8H,14H2
Key Properties
Melting Point
71 °C
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 |
| 203.672 g/mol | RDKit | |
| 203.050177 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=CC(=CC1)C=2C=CC=CC2N | CAS Common Chemistry |
| InChI | InChI=1S/C12H10ClN/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8H,14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JPBWZIPCMDZOPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 71 °C | CAS Common Chemistry |
| Name | 4′-Chloro[1,1′-biphenyl]-2-amine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 3.5892000000000017 | RDKit |
| Molar Refractivity | 61.30040000000002 | RDKit |
