3-bromofluoranthene

• ChemBase ID: 69656
• Molecular Formular: C16H9Br
• Molecular Mass: 281.14666
• Monoisotopic Mass: 279.98876229
• SMILES: c1cc(c2cccc3c4ccccc4c1c23)Br
• Canonical SMILES: Brc1ccc2c3c1cccc3c1c2cccc1
• InChI: InChI=1S/C16H9Br/c17-15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9H
• InChIKey: WCXFCLXZMIFHBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromofluoranthene
• IUPAC Traditional name: 3-bromofluoranthene
• Synonyms: 3-Bromofluoranthene

Database IDs

• CAS Number: 13438-50-1
• MDL Number: MFCD07787460
• PubChem SID: 162035382
• PubChem CID: 13221800

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.05268
• LogD (pH = 7.4): 5.05268
• Log P: 5.05268
• Molar Refractivity: 74.3454 cm^3
• Polarizability: 32.12435 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%