N-(4-bromophenyl)acetamide

• ChemBase ID: 88859
• Molecular Formular: C8H8BrNO
• Molecular Mass: 214.05922
• Monoisotopic Mass: 212.97892588
• SMILES: N(c1ccc(cc1)Br)C(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)Br
• InChI: InChI=1S/C8H8BrNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)
• InChIKey: MSLICLMCQYQNPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromophenyl)acetamide
• IUPAC Traditional name: 4-bromoacetanilide
• Synonyms: 4-Bromoacetanilide; N-Acetyl-4-bromoaniline; 4'-Bromoacetanilide; 4'-Bromoacetanilide; N-(4-bromophenyl)acetamide; N-乙酰基-4-溴苯胺; 4-溴乙酰苯胺; 4'-溴乙酰苯胺

Database IDs

• CAS Number: 103-88-8
• EC Number: 203-154-9
• MDL Number: MFCD00000092
• Beilstein Number: 2208091
• Merck Index: 141399
• PubChem SID: 162075757; 24849944
• PubChem CID: 7683

CALCULATED PROPERTIES

• Acid pKa: 14.308351
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9797088
• LogD (pH = 7.4): 1.9797088
• Log P: 1.9797088
• Molar Refractivity: 48.5438 cm^3
• Polarizability: 18.03774 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-169 °C(lit.); 165-171°C; 166 - 168°C; 166-171°C
• Hydrophobicity(logP): 2.282

Safety Information

• Storage Warning: Irritant/Light Sensitive
• RTECS: AD9625000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Linear Formula: CH3CONHC6H4Br

DETAILS

Sigma Aldrich - 161659

Packaging
25, 100 g in poly bottle