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

• ChemBase ID: 11846
• Molecular Formular: C8H7BrFNO
• Molecular Mass: 232.0496832
• Monoisotopic Mass: 230.96950407
• SMILES: c1(F)cc(Br)c(cc1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1Br)F
• InChI: InChI=1S/C8H7BrFNO/c1-5(12)11-8-3-2-6(10)4-7(8)9/h2-4H,1H3,(H,11,12)
• InChIKey: JAVSBNOXENOHEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromo-4-fluorophenyl)acetamide
• IUPAC Traditional name: N-(2-bromo-4-fluorophenyl)acetamide
• Synonyms: 2'-Bromo-4'-fluoroacetanilide; N-(2-Bromo-4-fluorophenyl)acetamide; 2'-Bromo-4'-fluoroacetanilide; N-(2-BroMo-4-fluorophenyl)acetaMide; 2'-Bromo-4'-fluoroacetanilide 97%; 2′-Bromo-4′-fluoroacetanilide; 2'-溴-4'-氟乙酰苯胺; 2′-溴-4′-氟乙酰苯胺

Database IDs

• CAS Number: 1009-22-9
• EC Number: 000-000-0
• MDL Number: MFCD00061118
• Beilstein Number: 2803940
• PubChem SID: 160975153; 24863795
• PubChem CID: 688184

CALCULATED PROPERTIES

• Acid pKa: 13.258785
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1224108
• LogD (pH = 7.4): 2.12241
• Log P: 2.1224108
• Molar Refractivity: 48.7602 cm^3
• Polarizability: 17.8933 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-119°C; 117-119 °C(lit.); 117-119°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Toxic (T); X
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 22-36/37/38; 23/24/25-36/37/38
• Safety Statements: 26-28-36/37/39-45; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335; H301-H315-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: CH3CONHC6H3(Br)F

DETAILS

Sigma Aldrich - 381217

Packaging
25 g in glass bottle