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2-(Methylamino)-5-Chlorobenzophenone
CAS: 1022-13-5 | C14H12ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1022-13-5
Molecular Formula:
C14H12ClNO
Molecular Mass:
245.71 g/mol
Names and Synonyms:
2-(Methylamino)-5-Chlorobenzophenone
Methanone, [5-chloro-2-(methylamino)phenyl]phenyl-
Benzophenone, 5-chloro-2-(methylamino)-
[5-Chloro-2-(methylamino)phenyl]phenylmethanone
2-(Methylamino)-5-chlorobenzophenone
5-Chloro-2-(methylamino)benzophenone
Ro 5-4365
2-Benzoyl-4-chloro-N-methylaniline
Identifiers:
SMILES:
CNc1ccc(Cl)cc1C(=O)c1ccccc1
InChI:
InChI=1S/C14H12ClNO/c1-16-13-8-7-11(15)9-12(13)14(17)10-5-3-2-4-6-10/h2-9,16H,1H3
Key Properties
Melting Point
94-96 °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 | 245.71 g/mol | CAS Common Chemistry |
| 245.709 g/mol | RDKit | |
| 245.060741684 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C2=CC(Cl)=CC=C2NC | CAS Common Chemistry |
| InChI | InChI=1S/C14H12ClNO/c1-16-13-8-7-11(15)9-12(13)14(17)10-5-3-2-4-6-10/h2-9,16H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WPNMLCMTDCANOZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94-96 °C | CAS Common Chemistry |
| Name | 2-(Methylamino)-5-chlorobenzophenone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 29.1 Ų | RDKit |
| LogP | 3.612700000000002 | RDKit |
| Molar Refractivity | 70.87320000000003 | RDKit |
