4-chloro-2-(2,6-difluorobenzoyl)aniline

• ChemBase ID: 98995
• Molecular Formular: C13H8ClF2NO
• Molecular Mass: 267.6585264
• Monoisotopic Mass: 267.026248
• SMILES: O=C(c1c(ccc(c1)Cl)N)c1c(cccc1F)F
• Canonical SMILES: Clc1ccc(c(c1)C(=O)c1c(F)cccc1F)N
• InChI: InChI=1S/C13H8ClF2NO/c14-7-4-5-11(17)8(6-7)13(18)12-9(15)2-1-3-10(12)16/h1-6H,17H2
• InChIKey: DUMGVPIXKALANS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(2,6-difluorobenzoyl)aniline
• IUPAC Traditional name: 4-chloro-2-(2,6-difluorobenzoyl)aniline
• Synonyms: (2-Amino-5-chlorophenyl)(2,6-difluorophenyl)-methanone; 2-Amino-5-chlorophenyl)(2,6-difluorophenyl)methanone; 2-Amino-5-chloro-2',6'-difluorobenzophenone; 2-Amino-5-chloro-2',6'-difluoro-benzophenone; (2-Amino-5-chlorophenyl)(2,6-difluorophenyl)methanone; 2-Amino-5-chloro-2',6'-difluorobenzophenone 98+%; (2-Amino-5-chlorophenyl)(2,6-difluorophenyl)methanone

Database IDs

• CAS Number: 28910-83-0
• PubChem SID: 162085297
• PubChem CID: 15563835

CALCULATED PROPERTIES

• Acid pKa: 19.951853
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1430874
• LogD (pH = 7.4): 4.1431212
• Log P: 4.1431212
• Molar Refractivity: 66.5715 cm^3
• Polarizability: 24.39883 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: 103-105°C; 151-153°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - A603325

2-Aminobenzophenone derivative.