2-[3-bromo-5-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]acetonitrile

• ChemBase ID: 261920
• Molecular Formular: C11H9BrF3NO2
• Molecular Mass: 324.0938696
• Monoisotopic Mass: 322.97687519
• SMILES: c1(c(cc(cc1OC)CC#N)Br)OCC(F)(F)F
• Canonical SMILES: N#CCc1cc(Br)c(c(c1)OC)OCC(F)(F)F
• InChI: InChI=1S/C11H9BrF3NO2/c1-17-9-5-7(2-3-16)4-8(12)10(9)18-6-11(13,14)15/h4-5H,2,6H2,1H3
• InChIKey: FBNNPSXXGMJSPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-bromo-5-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]acetonitrile
• IUPAC Traditional name: 2-[3-bromo-5-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]acetonitrile
• Synonyms: 2-[3-bromo-5-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]acetonitrile

Database IDs

• MDL Number: MFCD13516788
• PubChem SID: 164317830
• PubChem CID: 45830017

CALCULATED PROPERTIES

• Acid pKa: 13.445501
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0774493
• LogD (pH = 7.4): 3.0774488
• Log P: 3.0774493
• Molar Refractivity: 62.3442 cm^3
• Polarizability: 23.290062 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 2.72

Product Information

• Purity: 95%