4-bromo-2-fluoro-6-methoxybenzonitrile

• ChemBase ID: 247006
• Molecular Formular: C8H5BrFNO
• Molecular Mass: 230.0338032
• Monoisotopic Mass: 228.95385401
• SMILES: c1(c(cc(cc1OC)Br)F)C#N
• Canonical SMILES: COc1cc(Br)cc(c1C#N)F
• InChI: InChI=1S/C8H5BrFNO/c1-12-8-3-5(9)2-7(10)6(8)4-11/h2-3H,1H3
• InChIKey: RCVMSHGRUGIUOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-fluoro-6-methoxybenzonitrile
• IUPAC Traditional name: 4-bromo-2-fluoro-6-methoxybenzonitrile
• Synonyms: 4-bromo-2-fluoro-6-methoxybenzonitrile

Database IDs

• MDL Number: MFCD16619400
• PubChem SID: 164302916
• PubChem CID: 57442209

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5831254
• LogD (pH = 7.4): 2.5831254
• Log P: 2.5831254
• Molar Refractivity: 46.082 cm^3
• Polarizability: 17.38357 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 2.891

Product Information

• Purity: 95%