3-bromo-1-fluoronaphthalene

• ChemBase ID: 100315
• Molecular Formular: C10H6BrF
• Molecular Mass: 225.0570432
• Monoisotopic Mass: 223.96369041
• SMILES: Fc1cc(cc2ccccc12)Br
• Canonical SMILES: Brc1cc2ccccc2c(c1)F
• InChI: InChI=1S/C10H6BrF/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6H
• InChIKey: JYZPGEKVRNVONN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-fluoronaphthalene
• IUPAC Traditional name: 3-bromo-1-fluoronaphthalene
• Synonyms: 3-Bromo-1-fluoronaphthalene

Database IDs

• CAS Number: 13772-59-3
• MDL Number: MFCD09832862
• PubChem SID: 162086379
• PubChem CID: 44717715

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8741772
• LogD (pH = 7.4): 3.8741772
• Log P: 3.8741772
• Molar Refractivity: 50.3474 cm^3
• Polarizability: 20.200584 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%