2-benzoyl-4-chloro-N-methylaniline

• ChemBase ID: 150935
• Molecular Formular: C14H12ClNO
• Molecular Mass: 245.70418
• Monoisotopic Mass: 245.06074169
• SMILES: CNc1ccc(cc1C(=O)c1ccccc1)Cl
• Canonical SMILES: CNc1ccc(cc1C(=O)c1ccccc1)Cl
• 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
• InChIKey: WPNMLCMTDCANOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-4-chloro-N-methylaniline
• IUPAC Traditional name: 2-benzoyl-4-chloro-N-methylaniline
• Synonyms: 5-Chloro-2-(methylamino)benzophenone; 5-Chloro-2-methylaminobenzophenone; 2-(Methylamino)-5-chlorobenzophenone; Ro 5-4365; [5-Chloro-2-(methylamino)phenyl]phenylmethanone; Temazepam Impurity A; 5-Chloro-2-(methylamino)benzophenone; (5-Chloro-2-(methylamino)phenyl)(phenyl)methanone; 2-甲氨基-5-氯二苯甲酮; 5-氯-2-甲氨基苯甲酮

Database IDs

• CAS Number: 1022-13-5
• EC Number: 213-822-1
• MDL Number: MFCD00008284
• Beilstein Number: 882187
• PubChem SID: 162245094; 24851482
• PubChem CID: 13925

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1590004
• LogD (pH = 7.4): 4.159416
• Log P: 4.1594214
• Molar Refractivity: 71.6321 cm^3
• Polarizability: 26.809526 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-95 °C(lit.); 93-98°C

Safety Information

• RTECS: DJ0414000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 99%
• Linear Formula: CH3NHC6H3(Cl)COC6H5

DETAILS

Sigma Aldrich - 191353

Packaging
10 g in glass bottle

Toronto Research Chemicals - C369020

5-Chloro-2-(methylamino)benzophenone is an impurity of 1,4- Temazepam (T017200) as well as a decompoition product of Diazepam and other 1,4-benzodiazepine derivatives.

REFERENCES

• Cornelissen, P.J.G. et al.: Int. J. Pharmac., 1, 173 (1978)
• Verweij, A. Arch. Kriminol., 176, 17 (1978)
• Yang, T. et al.: J. Pharmac. Sci., 83, 1543 (1978)