N-(4-acetyl-2-bromophenyl)acetamide

• ChemBase ID: 140950
• Molecular Formular: C10H10BrNO2
• Molecular Mass: 256.0959
• Monoisotopic Mass: 254.98949057
• SMILES: CC(=O)c1ccc(c(c1)Br)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1Br)C(=O)C
• InChI: InChI=1S/C10H10BrNO2/c1-6(13)8-3-4-10(9(11)5-8)12-7(2)14/h3-5H,1-2H3,(H,12,14)
• InChIKey: PMYJAVHDFDKJBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetyl-2-bromophenyl)acetamide
• IUPAC Traditional name: N-(4-acetyl-2-bromophenyl)acetamide
• Synonyms: 4'-Acetyl-2'-bromoacetanilide; 2-Bromo-N,4-diacetylaniline; 4'-Acetamido-3'-bromoacetophenone; 4′-Acetamido-3′-bromoacetophenone; 4-乙酰基-3-溴苯乙酮; 4′-乙酰胺基-3′-溴苯乙酮

Database IDs

• CAS Number: 101209-08-9
• MDL Number: MFCD00051781
• Beilstein Number: 3272108
• PubChem SID: 162235187; 24885556
• PubChem CID: 3682474

CALCULATED PROPERTIES

• Acid pKa: 12.763403
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5373563
• LogD (pH = 7.4): 1.5373546
• Log P: 1.5373564
• Molar Refractivity: 58.9466 cm^3
• Polarizability: 21.812681 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-141°C; 139-143 °C

Safety Information

• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25; 36/37/38
• Safety Statements: 26-37; 45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C10H10BrNO2

DETAILS

Sigma Aldrich - 680346

Packaging
5, 25 g in glass bottle