(2-bromoethynyl)benzene

• ChemBase ID: 143453
• Molecular Formular: C8H5Br
• Molecular Mass: 181.0293
• Monoisotopic Mass: 179.95746216
• SMILES: c1ccc(cc1)C#CBr
• Canonical SMILES: BrC#Cc1ccccc1
• InChI: InChI=1S/C8H5Br/c9-7-6-8-4-2-1-3-5-8/h1-5H
• InChIKey: BPVHWNVBBDHIQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromoethynyl)benzene
• IUPAC Traditional name: (2-bromoethynyl)benzene
• Synonyms: 1-Bromo-2-phenylacetylene; 1-Bromo-2-phenylethyne; Phenylethynyl bromide; (Bromoethynyl)benzene

Database IDs

• CAS Number: 932-87-6
• MDL Number: MFCD00015715
• Beilstein Number: 606222
• PubChem SID: 162237672
• PubChem CID: 136737

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9519
• LogD (pH = 7.4): 2.9519
• Log P: 2.9519
• Molar Refractivity: 38.3825 cm^3
• Polarizability: 15.596987 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H318-H332
• GHS Precautionary statements: P280-P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Purity: ≥95.0% (HPLC)
• Empirical Formula (Hill Notation): C8H5Br

DETAILS

Sigma Aldrich - 728276

Packaging
500 mg in glass bottle