1-bromo-5-fluoronaphthalene

• ChemBase ID: 100378
• Molecular Formular: C10H6BrF
• Molecular Mass: 225.0570432
• Monoisotopic Mass: 223.96369041
• SMILES: Brc1cccc2c(cccc12)F
• Canonical SMILES: Fc1cccc2c1cccc2Br
• InChI: InChI=1S/C10H6BrF/c11-9-5-1-4-8-7(9)3-2-6-10(8)12/h1-6H
• InChIKey: ZYBZDDMAAQTLEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-5-fluoronaphthalene
• IUPAC Traditional name: 1-bromo-5-fluoronaphthalene
• Synonyms: 1-Bromo-5-fluoronaphthalene 97%

Database IDs

• CAS Number: 315-56-0
• MDL Number: MFCD09258916
• PubChem SID: 162087796
• PubChem CID: 12606631

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: 20.20389 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 18-19°C
• Boiling Point: 85-90°C/0.5mm
• Flash Point: >110°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive