N-(2-bromophenyl)acetamide

• ChemBase ID: 88901
• Molecular Formular: C8H8BrNO
• Molecular Mass: 214.05922
• Monoisotopic Mass: 212.97892588
• SMILES: N(c1c(cccc1)Br)C(=O)C
• Canonical SMILES: CC(=O)Nc1ccccc1Br
• InChI: InChI=1S/C8H8BrNO/c1-6(11)10-8-5-3-2-4-7(8)9/h2-5H,1H3,(H,10,11)
• InChIKey: VOBKUOHHOWQHFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromophenyl)acetamide
• IUPAC Traditional name: 2-bromoacetanilide
• Synonyms: N-(2-Bromophenyl)acetamide; 2'-Bromoacetanilide; 2′-Bromoacetanilide; N-(2-Bromophenyl)acetamide; 2'-Bromoacetanilide; 2′-溴乙酰苯胺; 2'-溴乙酰苯胺

Database IDs

• CAS Number: 614-76-6
• EC Number: 000-000-0
• MDL Number: MFCD00099252
• Beilstein Number: 2086970
• PubChem SID: 162075798; 24878485
• PubChem CID: 136416

CALCULATED PROPERTIES

• Acid pKa: 13.0950775
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9797088
• LogD (pH = 7.4): 1.979708
• Log P: 1.9797088
• Molar Refractivity: 48.5438 cm^3
• Polarizability: 18.04236 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96.5-100.5 °C(lit.); 99°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• 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: 96%; 97%; 98%; 98+%
• Linear Formula: CH3CONHC6H4Br

DETAILS

Sigma Aldrich - 540633

Packaging
25 g in glass bottle