(3-bromoprop-1-yn-1-yl)benzene

• ChemBase ID: 143450
• Molecular Formular: C9H7Br
• Molecular Mass: 195.05588
• Monoisotopic Mass: 193.97311222
• SMILES: c1ccc(cc1)C#CCBr
• Canonical SMILES: BrCC#Cc1ccccc1
• InChI: InChI=1S/C9H7Br/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,8H2
• InChIKey: RKNCIBMWPVZEAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromoprop-1-yn-1-yl)benzene
• IUPAC Traditional name: (3-bromoprop-1-yn-1-yl)benzene
• Synonyms: 3-Bromo-1-phenylpropyne; (3-Bromo-1-propynyl)benzene solution

Database IDs

• CAS Number: 1794-48-5
• MDL Number: MFCD12025402
• Beilstein Number: 878435
• PubChem SID: 162237669
• PubChem CID: 10987157

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2198272
• LogD (pH = 7.4): 3.2198272
• Log P: 3.2198272
• Molar Refractivity: 44.5403 cm^3
• Polarizability: 17.376698 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 39.2 °F; 4 °C

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 63-11-22-38-41-48/20-65-67
• Safety Statements: 16-26-36/37/39-62
• GHS Pictograms: GHS02; GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H304-H315-H318-H336-H361d-H373
• GHS Precautionary statements: P210-P261-P280-P301 + P310-P305 + P351 + P338-P331
• Storage Temperature: -20°C

Product Information

• Concentration: ~75% in toluene
• Empirical Formula (Hill Notation): C9H7Br

DETAILS

Sigma Aldrich - 728209

Packaging
500 mg in glass bottle