1-(bromomethyl)pyrene

• ChemBase ID: 92131
• Molecular Formular: C17H11Br
• Molecular Mass: 295.17324
• Monoisotopic Mass: 294.00441235
• SMILES: BrCc1ccc2ccc3cccc4c3c2c1cc4
• Canonical SMILES: BrCc1ccc2c3c1ccc1c3c(cc2)ccc1
• InChI: InChI=1S/C17H11Br/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-9H,10H2
• InChIKey: UGMXRPVWWWDPFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)pyrene
• IUPAC Traditional name: 1-(bromomethyl)pyrene
• Synonyms: 3-(Bromomethyl)pyrene; 1-(Bromomethyl)pyrene

Database IDs

• CAS Number: 2595-90-6
• MDL Number: MFCD00269937
• PubChem SID: 162078829
• PubChem CID: 1274043

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.056665
• LogD (pH = 7.4): 5.056665
• Log P: 5.056665
• Molar Refractivity: 79.573 cm^3
• Polarizability: 33.857334 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane
• Apperance: Grey Solid
• Melting Point: 136-140°C

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Toxic