1-(4-amino-3,5-dichlorophenyl)-2-bromoethan-1-one

• ChemBase ID: 159817
• Molecular Formular: C8H6BrCl2NO
• Molecular Mass: 282.94934
• Monoisotopic Mass: 280.90098118
• SMILES: c1(c(c(cc(c1)C(=O)CBr)Cl)N)Cl
• Canonical SMILES: BrCC(=O)c1cc(Cl)c(c(c1)Cl)N
• InChI: InChI=1S/C8H6BrCl2NO/c9-3-7(13)4-1-5(10)8(12)6(11)2-4/h1-2H,3,12H2
• InChIKey: ATKJJUFAWYSFID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-3,5-dichlorophenyl)-2-bromoethan-1-one
• IUPAC Traditional name: 1-(4-amino-3,5-dichlorophenyl)-2-bromoethanone
• Synonyms: 1-(4-Amino-3,5-dichlorophenyl)-2-bromoethan-1-one; 1-(4-Amino-3,5-dichlorophenyl)-2-bromoethanone; 4-AMino-3,5-dichlorophenacylbroMide

Database IDs

• CAS Number: 37148-47-3
• PubChem SID: 162253952
• PubChem CID: 3015897

CALCULATED PROPERTIES

• Acid pKa: 15.722366
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6328938
• LogD (pH = 7.4): 2.6328957
• Log P: 2.6328957
• Molar Refractivity: 58.5075 cm^3
• Polarizability: 21.923141 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: 150-152°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

Product Information

• Purity: 97%