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Molecule
2-(Methylamino)-5-Chlorobenzophenone
CAS: 1022-13-5 · C14H12ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1022-13-5
- Molecular Formula
- C14H12ClNO
- Molecular Mass
- 245.71 g/mol
Identifiers
CAS Registry Number
1022-13-5
SMILES
CNc1ccc(Cl)cc1C(=O)c1ccccc1
InChI Key
WPNMLCMTDCANOZ-UHFFFAOYSA-N
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
Names and Synonyms
- 2-(Methylamino)-5-Chlorobenzophenone Synonym
- Methanone, [5-chloro-2-(methylamino)phenyl]phenyl- Synonym
- Benzophenone, 5-chloro-2-(methylamino)- Synonym
- [5-Chloro-2-(methylamino)phenyl]phenylmethanone Synonym
- 2-(Methylamino)-5-chlorobenzophenone Synonym
- 5-Chloro-2-(methylamino)benzophenone Synonym
- Ro 5-4365 Synonym
- 2-Benzoyl-4-chloro-N-methylaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.71 g/mol | CAS Common Chemistry |
| 245.709 g/mol | RDKit | |
| 245.706 g/mol | chempirical lib | |
| 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 |
| 3.6127 | RDKit | |
| Molar Refractivity | 70.87320000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 245.060741684 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 245.71 g/mol. Edit any field — others recompute live.
