N-[2-bromo-4-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 94309
• Molecular Formular: C9H7BrF3NO
• Molecular Mass: 282.0571896
• Monoisotopic Mass: 280.96631051
• SMILES: Brc1c(ccc(c1)C(F)(F)F)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1Br)C(F)(F)F
• InChI: InChI=1S/C9H7BrF3NO/c1-5(15)14-8-3-2-6(4-7(8)10)9(11,12)13/h2-4H,1H3,(H,14,15)
• InChIKey: SSPBNPXYQLCJTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-bromo-4-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: N-[2-bromo-4-(trifluoromethyl)phenyl]acetamide
• Synonyms: N-(2-Bromo-4-(trifluoromethyl)phenyl)acetamide; 4-Acetamido-3-bromobenzotrifluoride; N-[2-Bromo-4-(trifluoromethyl)phenyl]acetamide; 2'-Bromo-4'-(trifluoromethyl)acetanilide 98%

Database IDs

• CAS Number: 175135-49-6; 3823-19-6
• MDL Number: MFCD00067782
• PubChem SID: 162080963
• PubChem CID: 706569

CALCULATED PROPERTIES

• Acid pKa: 13.068222
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8575573
• LogD (pH = 7.4): 2.8575563
• Log P: 2.8575573
• Molar Refractivity: 54.5175 cm^3
• Polarizability: 19.575655 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-146°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%