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

• ChemBase ID: 88890
• Molecular Formular: C9H10BrNO
• Molecular Mass: 228.0858
• Monoisotopic Mass: 226.99457595
• SMILES: N(c1c(cc(cc1)C)Br)C(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1Br)C
• InChI: InChI=1S/C9H10BrNO/c1-6-3-4-9(8(10)5-6)11-7(2)12/h3-5H,1-2H3,(H,11,12)
• InChIKey: UUDGTWKIIUEVJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromo-4-methylphenyl)acetamide
• IUPAC Traditional name: N-(2-bromo-4-methylphenyl)acetamide
• Synonyms: 2'-Bromo-4'-methylacetanilide; 2-Bromo-4-methylacetanilide; 2′-Bromo-4′-methylacetanilide; 2-BROMO-4-METHYLACETANILIDE; 2'-Bromo-4'-methylacetanilide; 2-溴-4-甲基乙酰苯胺; 2′-溴-4′-甲基乙酰苯胺; 2'-溴-4'-甲基乙酰苯胺

Database IDs

• CAS Number: 614-83-5
• EC Number: 000-000-0
• MDL Number: MFCD00017781
• Beilstein Number: 2691019
• PubChem SID: 162075787; 24878771
• PubChem CID: 69200

CALCULATED PROPERTIES

• Acid pKa: 13.322706
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4931302
• LogD (pH = 7.4): 2.4931297
• Log P: 2.4931302
• Molar Refractivity: 53.585 cm^3
• Polarizability: 19.78397 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-119°C; 118-121 °C(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: CH3CONHC6H3(Br)CH3

DETAILS

MP Biomedicals - 05209715

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 544523

Packaging
5, 25 g in glass bottle