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2-Amino-4′-Chlorobenzophenone
CAS: 2894-51-1 | C13H10ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2894-51-1
Molecular Formula:
C13H10ClNO
Molecular Mass:
231.68 g/mol
Names and Synonyms:
2-Amino-4′-Chlorobenzophenone
Methanone, (2-aminophenyl)(4-chlorophenyl)-
Benzophenone, 2-amino-4′-chloro-
(2-Aminophenyl)(4-chlorophenyl)methanone
2-Amino-4′-chlorobenzophenone
2-(4-Chlorobenzoyl)aniline
Identifiers:
SMILES:
Nc1ccccc1C(=O)c1ccc(Cl)cc1
InChI:
InChI=1S/C13H10ClNO/c14-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)15/h1-8H,15H2
Key Properties
Melting Point
120 °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 | 231.68 g/mol | CAS Common Chemistry |
| 231.68200000000002 g/mol | RDKit | |
| 231.04509162 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2N | CAS Common Chemistry |
| InChI | InChI=1S/C13H10ClNO/c14-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)15/h1-8H,15H2 | CAS Common Chemistry |
| InChI Key | InChIKey=APHLSUBLNQBFTM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120 °C | CAS Common Chemistry |
| Name | 2-Amino-4′-chlorobenzophenone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.09 Ų | RDKit |
| LogP | 3.153200000000002 | RDKit |
| Molar Refractivity | 65.73890000000002 | RDKit |
