1-(3-amino-4-bromophenyl)ethan-1-one

• ChemBase ID: 142789
• Molecular Formular: C8H8BrNO
• Molecular Mass: 214.05922
• Monoisotopic Mass: 212.97892588
• SMILES: CC(=O)c1ccc(c(c1)N)Br
• Canonical SMILES: CC(=O)c1ccc(c(c1)N)Br
• InChI: InChI=1S/C8H8BrNO/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,10H2,1H3
• InChIKey: HYRBHUHCBGRDHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-amino-4-bromophenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-amino-4-bromophenyl)ethanone
• Synonyms: 1-(3-Amino-4-bromophenyl)ethanone; 5-Acetyl-2-bromoaniline; 3′-Amino-4′-bromoacetophenone; 1-(3-氨基-4-溴苯基)乙酮; 5-乙酰基-2-溴苯胺; 3′-氨基-4′-溴苯乙酮

Database IDs

• CAS Number: 37148-51-9
• MDL Number: MFCD00466451
• PubChem SID: 162237015
• PubChem CID: 608294

CALCULATED PROPERTIES

• Acid pKa: 16.10313
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4705133
• LogD (pH = 7.4): 1.4707174
• Log P: 1.47072
• Molar Refractivity: 48.784 cm^3
• Polarizability: 18.03858 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-118 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H8BrNO

DETAILS

Sigma Aldrich - 714437

Packaging
5 g in glass bottle