2-bromo-1-(pyren-1-yl)ethan-1-one

• ChemBase ID: 146469
• Molecular Formular: C18H11BrO
• Molecular Mass: 323.18334
• Monoisotopic Mass: 321.99932697
• SMILES: c1cc2ccc3ccc(c4c3c2c(c1)cc4)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1
• InChI: InChI=1S/C18H11BrO/c19-10-16(20)14-8-6-13-5-4-11-2-1-3-12-7-9-15(14)18(13)17(11)12/h1-9H,10H2
• InChIKey: KAEDEGFCOPIKKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(pyren-1-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(pyren-1-yl)ethanone
• Synonyms: 1-(Bromoacetyl)pyrene; 2-Bromo-1-(pyren-1-yl)ethanone; 1-(溴乙酰)芘

Database IDs

• CAS Number: 80480-15-5
• MDL Number: MFCD00191839
• PubChem SID: 162240665; 24864593
• PubChem CID: 133483

CALCULATED PROPERTIES

• Acid pKa: 15.259328
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.564414
• LogD (pH = 7.4): 4.564414
• Log P: 4.564414
• Molar Refractivity: 84.8621 cm^3
• Polarizability: 35.715355 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-131 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 22-26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H413
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1759 8/PG 2

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C18H11BrO

DETAILS

Sigma Aldrich - 394408

Packaging
5 g in glass bottle