4-chloro-2-(2-fluorobenzoyl)aniline

• ChemBase ID: 6803
• Molecular Formular: C13H9ClFNO
• Molecular Mass: 249.6680632
• Monoisotopic Mass: 249.03566981
• SMILES: O=C(c1c(F)cccc1)c1cc(ccc1N)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)c1ccccc1F)N
• InChI: InChI=1S/C13H9ClFNO/c14-8-5-6-12(16)10(7-8)13(17)9-3-1-2-4-11(9)15/h1-7H,16H2
• InChIKey: GTGMXPIQRQSORU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(2-fluorobenzoyl)aniline
• IUPAC Traditional name: 4-chloro-2-(2-fluorobenzoyl)aniline
• Synonyms: 2-Amino-5-chloro-2'-fluorobenzophenone; (2-amino-5-chlorophenyl)(2-fluorophenyl)methanone; 2-Amino-5-chloro-2′-fluorobenzophenone; 2-Amino-5-chloro-2'-fluorobenzophenone; (2-Amino-5-chlorophenyl)(2-fluorophenyl)methanone; 2-氨基-5-氯-2′-氟二苯甲酮; 2-氨基-5-氯-2'-氟苯并苯酮

Database IDs

• CAS Number: 784-38-3
• EC Number: 212-316-8
• MDL Number: MFCD00038381
• PubChem SID: 160970110; 24864693
• PubChem CID: 69912

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.000364
• LogD (pH = 7.4): 4.0004187
• Log P: 4.0004196
• Molar Refractivity: 66.3551 cm^3
• Polarizability: 24.649424 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-97°C; 95-98 °C(lit.); 95-98°C; 95-98°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• 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%; 99%
• Linear Formula: H2NC6H3(Cl)C(O)C6H4F

DETAILS

Sigma Aldrich - 397210

Packaging
5, 25 g in glass bottle
Application
Employed in the syntheses of benzotriazepines1 and diazepam-related benzodiazepines.2

Toronto Research Chemicals - A603440

A starting material for the synthesis of diazepam and other benzodiazepines.

REFERENCES

• Carter, M., et al.: J. Med. Chem., 49, 2311 (2006)
• Cheng, P., et al.: Bioorg. Med. Chem. Lett., 18, 3787 (2006)