1-bromo-2-(prop-2-en-1-yl)benzene

• ChemBase ID: 143612
• Molecular Formular: C9H9Br
• Molecular Mass: 197.07176
• Monoisotopic Mass: 195.98876229
• SMILES: C=CCc1ccccc1Br
• Canonical SMILES: C=CCc1ccccc1Br
• InChI: InChI=1S/C9H9Br/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7H,1,5H2
• InChIKey: NTYPQDZCDDLKLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-(prop-2-en-1-yl)benzene
• IUPAC Traditional name: 1-bromo-2-(prop-2-en-1-yl)benzene
• Synonyms: 2-Bromo-1-allylbenzene; 2-Allylbromobenzene; 2-Allylphenyl bromide; o-Allylbromobenzene; 1-Allyl-2-bromobenzene

Database IDs

• CAS Number: 42918-20-7
• MDL Number: MFCD01319538
• PubChem SID: 162237830
• PubChem CID: 576065

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8405693
• LogD (pH = 7.4): 3.8405693
• Log P: 3.8405693
• Molar Refractivity: 47.9681 cm^3
• Polarizability: 18.301811 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 199.4 °F; 93 °C
• Density: 1.311 g/mL at 25 °C
• Refractive Index: n20/D 1.559

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H9Br

DETAILS

Sigma Aldrich - 730408

Packaging
1 g in glass bottle