4-chloro-2-(2-chlorobenzoyl)aniline

• ChemBase ID: 78343
• Molecular Formular: C13H9Cl2NO
• Molecular Mass: 266.12266
• Monoisotopic Mass: 265.00611927
• SMILES: O=C(c1cc(ccc1N)Cl)c1c(cccc1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)c1ccccc1Cl)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
• InChIKey: KWZYIAJRFJVQDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(2-chlorobenzoyl)aniline
• IUPAC Traditional name: 4-chloro-2-(2-chlorobenzoyl)aniline
• Synonyms: 2-Amino-2′,5-dichlorobenzophenone; 2-Amino-2',5-dichlorobenzophenone 99%; 2-Amino-2',5-dichlorobenzophenone; (2-Amino-5-chlorophenyl)(2-chlorophenyl)-methanone; Lorazepam IMP A; 2',5-Dichloro-2-aminobenzophenone; 2,5'-Dichloro-2'-aminobenzophenone; 2-Amino-5-chloro-2'-chlorobenzophenone; NSC 611905; 2-Amino-2',5-dichlorobenzophenone; 2-氨基-2′,5-二氯苯甲酮; 2-氨基-2',5-二氯苯并苯酮

Database IDs

• CAS Number: 2958-36-3
• EC Number: 220-985-2
• MDL Number: MFCD00007840
• Beilstein Number: 652774
• PubChem SID: 162043112; 24846691
• PubChem CID: 18069

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4617014
• LogD (pH = 7.4): 4.4617615
• Log P: 4.4617624
• Molar Refractivity: 70.9435 cm^3
• Polarizability: 26.859924 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: Yellow Solid
• Melting Point: 87-89 °C(lit.); 87-89°C; 87-89°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Harmful/Irritant
• RTECS: DJ0200000
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: H2NC6H3(Cl)COC6H4Cl

DETAILS

Sigma Aldrich - 105155

Packaging
10, 50 g in glass bottle

Toronto Research Chemicals - A604630

Lorazepam Impurity A.

REFERENCES

• Herman, R.J., et al.: Clin. Pharmacol. Ther., 46, 18 (1989)
• Koves, E.M., et al.: J. Anal. Toxicol., 13, 69 (1989)