N-(4-bromo-2-chlorophenyl)acetamide

• ChemBase ID: 73492
• Molecular Formular: C8H7BrClNO
• Molecular Mass: 248.50428
• Monoisotopic Mass: 246.93995353
• SMILES: N(c1c(cc(cc1)Br)Cl)C(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1Cl)Br
• InChI: InChI=1S/C8H7BrClNO/c1-5(12)11-8-3-2-6(9)4-7(8)10/h2-4H,1H3,(H,11,12)
• InChIKey: MITWNEIUIPGZKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-2-chlorophenyl)acetamide
• IUPAC Traditional name: N-(4-bromo-2-chlorophenyl)acetamide
• Synonyms: 4'-Bromo-2'-chloroacetanilide; 4-Bromo-2-chloroacetanilide; 4-溴-2-氯乙酰苯胺

Database IDs

• CAS Number: 3460-23-9
• MDL Number: MFCD00040852
• Beilstein Number: 2719133
• PubChem SID: 162038411
• PubChem CID: 610167

CALCULATED PROPERTIES

• Acid pKa: 12.832475
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5837533
• LogD (pH = 7.4): 2.583752
• Log P: 2.5837536
• Molar Refractivity: 53.3486 cm^3
• Polarizability: 20.026384 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-152°C; 158-160°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: 98+%

DETAILS

MP Biomedicals - 05215321

MP Biomedicals Rare Chemical collection