4-(bromomethyl)-3-(difluoromethoxy)benzonitrile

• ChemBase ID: 236038
• Molecular Formular: C9H6BrF2NO
• Molecular Mass: 262.0508464
• Monoisotopic Mass: 260.96008226
• SMILES: c1(OC(F)F)c(ccc(C#N)c1)CBr
• Canonical SMILES: BrCc1ccc(cc1OC(F)F)C#N
• InChI: InChI=1S/C9H6BrF2NO/c10-4-7-2-1-6(5-13)3-8(7)14-9(11)12/h1-3,9H,4H2
• InChIKey: SDKSPIZEQXQXLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-3-(difluoromethoxy)benzonitrile
• IUPAC Traditional name: 4-(bromomethyl)-3-(difluoromethoxy)benzonitrile
• Synonyms: 4-(bromomethyl)-3-(difluoromethoxy)benzonitrile

Database IDs

• MDL Number: MFCD18392196
• PubChem SID: 164291948
• PubChem CID: 71755627

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3711662
• LogD (pH = 7.4): 3.3711662
• Log P: 3.3711662
• Molar Refractivity: 51.1021 cm^3
• Polarizability: 19.034578 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 3.047

Product Information

• Purity: 95%