2-(bromomethoxy)-3-fluorobenzonitrile

• ChemBase ID: 180224
• Molecular Formular: C8H5BrFNO
• Molecular Mass: 230.0338032
• Monoisotopic Mass: 228.95385401
• SMILES: N#Cc1c(c(F)ccc1)OCBr
• Canonical SMILES: BrCOc1c(F)cccc1C#N
• InChI: InChI=1S/C8H5BrFNO/c9-5-12-8-6(4-11)2-1-3-7(8)10/h1-3H,5H2
• InChIKey: PBWVXWMARZQOGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethoxy)-3-fluorobenzonitrile
• IUPAC Traditional name: 2-(bromomethoxy)-3-fluorobenzonitrile
• Synonyms: 2-bromomethoxy-3-fluorobenzonitrile

Database IDs

• PubChem SID: 164236134
• PubChem CID: 53441707

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.332082
• LogD (pH = 7.4): 2.332082
• Log P: 2.332082
• Molar Refractivity: 45.9152 cm^3
• Polarizability: 17.309458 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true