N-[4-bromo-3-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 94310
• Molecular Formular: C9H7BrF3NO
• Molecular Mass: 282.0571896
• Monoisotopic Mass: 280.96631051
• SMILES: N(c1cc(c(cc1)Br)C(F)(F)F)C(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(F)(F)F)Br
• InChI: InChI=1S/C9H7BrF3NO/c1-5(15)14-6-2-3-8(10)7(4-6)9(11,12)13/h2-4H,1H3,(H,14,15)
• InChIKey: AOHSBSXIGFIMNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-bromo-3-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: N-[4-bromo-3-(trifluoromethyl)phenyl]acetamide
• Synonyms: 5-Acetamido-2-bromobenzotrifluoride; 4'-Bromo-3'-(trifluoromethyl)acetanilide; 4'-Bromo-3'-(trifluoromethyl)acetanilide 98%; 5-乙酰胺基-2-溴三氟甲苯

Database IDs

• CAS Number: 41513-05-7
• MDL Number: MFCD00052361
• PubChem SID: 162080964
• PubChem CID: 697838

CALCULATED PROPERTIES

• Acid pKa: 14.042632
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8575573
• LogD (pH = 7.4): 2.8575573
• Log P: 2.8575573
• Molar Refractivity: 54.5175 cm^3
• Polarizability: 19.572876 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-119°C; 116-119°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%