2-benzoyl-4-chloroaniline

• ChemBase ID: 84637
• Molecular Formular: C13H10ClNO
• Molecular Mass: 231.6776
• Monoisotopic Mass: 231.04509163
• SMILES: O=C(c1cc(ccc1N)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc(c(c1)C(=O)c1ccccc1)N
• InChI: InChI=1S/C13H10ClNO/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8H,15H2
• InChIKey: ZUWXHHBROGLWNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-4-chloroaniline
• IUPAC Traditional name: 2-amino-5-chlorobenzophenone
• Synonyms: (2-Amino-5-chlorophenyl)(phenyl)methanone; 2'-Amino-5'-chlorobenzophenone; 4-Chloro-2-benzoylaniline; 2-Amino-5-chlorobenzophenone; (2-amino-5-chlorophenyl)(phenyl)methanone; 2-AMINO-5-CHLOROBENZOPHENONE; (2-Amino-5-chlorophenyl)phenylmethanone; 2-Amino-5-chlorobenzylphenone; 2-Benzoyl-4-chloroaniline; 5-Chloro-2-aminobenzophenone; NSC 84157; Oxazepam Benzophenone; 2-苯甲酰基-4-氯苯胺; 2-氨基-5-氯二苯甲酮; 2-氨基-5-氯苯甲酮

Database IDs

• CAS Number: 719-59-5
• EC Number: 211-949-7
• MDL Number: MFCD00007839
• Beilstein Number: 475640
• PubChem SID: 24890879; 162071753
• PubChem CID: 12870

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8576202
• LogD (pH = 7.4): 3.8577163
• Log P: 3.8577175
• Molar Refractivity: 66.1387 cm^3
• Polarizability: 24.967438 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Bright Yellow Solid
• Melting Point: 96-97°C; 96-98 °C(lit.); 96-99°C
• Flash Point: 211°C(412°F)
• Density: 1.33

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Irritant
• RTECS: PC4933500
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 98+%
• Linear Formula: H2NC6H3(Cl)COC6H5

DETAILS

MP Biomedicals - 05220137

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A45564

Packaging
25, 100 g in poly bottle

Toronto Research Chemicals - A603490

A metabolite of Diazepam; it had a much weaker anticonvulsant effect.

REFERENCES

• Hara, T., et al.: J. Med. Chem., 21, 263 (1978)