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Molecule
2-Amino-2′,5-Dichlorobenzophenone
CAS: 2958-36-3 · C13H9Cl2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2958-36-3
- Molecular Formula
- C13H9Cl2NO
- Molecular Mass
- 266.13 g/mol
Identifiers
CAS Registry Number
2958-36-3
SMILES
Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl
InChI Key
KWZYIAJRFJVQDO-UHFFFAOYSA-N
InChI
InChI=1S/C13H9Cl2NO/c14-8-5-6-12(16)10(7-8)13(17)9-3-1-2-4-11(9)15/h1-7H,16H2
Names and Synonyms
- 2-Amino-2′,5-Dichlorobenzophenone Synonym
- Methanone, (2-amino-5-chlorophenyl)(2-chlorophenyl)- Synonym
- Benzophenone, 2-amino-2′,5-dichloro- Synonym
- (2-Amino-5-chlorophenyl)(2-chlorophenyl)methanone Synonym
- 2-Amino-2′,5-dichlorobenzophenone Synonym
- 2′,5-Dichloro-2-aminobenzophenone Synonym
- 2,5′-Dichloro-2′-aminobenzophenone Synonym
- 2-Amino-5-chloro-2′-chlorobenzophenone Synonym
- NSC 611905 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.13 g/mol | CAS Common Chemistry |
| 266.127 g/mol | RDKit | |
| 266.121 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C=1C=CC=CC1Cl)C2=CC(Cl)=CC=C2N | CAS Common Chemistry |
| InChI | InChI=1S/C13H9Cl2NO/c14-8-5-6-12(16)10(7-8)13(17)9-3-1-2-4-11(9)15/h1-7H,16H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KWZYIAJRFJVQDO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88-89 °C | CAS Common Chemistry |
| Name | 2-Amino-2′,5-dichlorobenzophenone | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 3.8066000000000013 | RDKit |
| 3.8066 | RDKit | |
| Molar Refractivity | 70.74890000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 265.006119268 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 266.13 g/mol. Edit any field — others recompute live.
