3-bromoperylene

• ChemBase ID: 291717
• Molecular Formular: C20H11Br
• Molecular Mass: 331.20534
• Monoisotopic Mass: 330.00441235
• SMILES: Brc1ccc2c3cccc4cccc(c5c2c1ccc5)c34
• Canonical SMILES: Brc1ccc2c3c1cccc3c1c3c2cccc3ccc1
• InChI: InChI=1S/C20H11Br/c21-18-11-10-16-14-7-2-5-12-4-1-6-13(19(12)14)15-8-3-9-17(18)20(15)16/h1-11H
• InChIKey: GPBMCEWKAPSTOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromoperylene
• IUPAC Traditional name: 3-bromoperylene
• Synonyms: 3-Bromoperylene

Database IDs

• CAS Number: 23683-68-3
• MDL Number: MFCD12024274
• PubChem SID: 180677248
• PubChem CID: 11809703

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.0421567
• LogD (pH = 7.4): 6.0421567
• Log P: 6.0421567
• Molar Refractivity: 90.7956 cm^3
• Polarizability: 39.743484 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%