3-bromobicyclo[4.2.0]octa-1,3,5-triene

• ChemBase ID: 70374
• Molecular Formular: C8H7Br
• Molecular Mass: 183.04518
• Monoisotopic Mass: 181.97311222
• SMILES: c12cc(ccc1CC2)Br
• Canonical SMILES: Brc1ccc2c(c1)CC2
• InChI: InChI=1S/C8H7Br/c9-8-4-3-6-1-2-7(6)5-8/h3-5H,1-2H2
• InChIKey: GMHHTGYHERDNLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromobicyclo[4.2.0]octa-1,3,5-triene
• IUPAC Traditional name: 3-bromobicyclo[4.2.0]octa-1,3,5-triene
• Synonyms: 3-Bromobicyclo[4.2.0]octa-1,3,5-triene

Database IDs

• CAS Number: 1073-39-8
• MDL Number: MFCD09029072
• PubChem SID: 162036094
• PubChem CID: 10866980

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3051152
• LogD (pH = 7.4): 3.3051152
• Log P: 3.3051152
• Molar Refractivity: 41.961 cm^3
• Polarizability: 15.876433 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%