1-bromo-3-(prop-2-en-1-yl)benzene

• ChemBase ID: 73741
• Molecular Formular: C9H9Br
• Molecular Mass: 197.07176
• Monoisotopic Mass: 195.98876229
• SMILES: Brc1cccc(c1)CC=C
• Canonical SMILES: C=CCc1cccc(c1)Br
• InChI: InChI=1S/C9H9Br/c1-2-4-8-5-3-6-9(10)7-8/h2-3,5-7H,1,4H2
• InChIKey: WORZVRJVRZBWMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(prop-2-en-1-yl)benzene
• IUPAC Traditional name: 1-bromo-3-(prop-2-en-1-yl)benzene
• Synonyms: 3-(3-Bromophenyl)prop-1-ene; 1-Bromo-3-(prop-2-en-1-yl)benzene; 1-Allyl-3-bromobenzene

Database IDs

• CAS Number: 18257-89-1
• MDL Number: MFCD01319540
• PubChem SID: 162038660
• PubChem CID: 12407132

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: 18.301079 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 45-47°C/0.05mm

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive