3,6-difluoro-2-methoxybenzonitrile

• ChemBase ID: 38365
• Molecular Formular: C8H5F2NO
• Molecular Mass: 169.1282064
• Monoisotopic Mass: 169.03392023
• SMILES: C(#N)c1c(c(ccc1F)F)OC
• Canonical SMILES: N#Cc1c(F)ccc(c1OC)F
• InChI: InChI=1S/C8H5F2NO/c1-12-8-5(4-11)6(9)2-3-7(8)10/h2-3H,1H3
• InChIKey: JGLUUECGMAVKGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-difluoro-2-methoxybenzonitrile
• IUPAC Traditional name: 3,6-difluoro-2-methoxybenzonitrile
• Synonyms: 3,6-Difluoro-2-methoxybenzonitrile

Database IDs

• MDL Number: MFCD12546978
• PubChem SID: 161001672
• PubChem CID: 45790733

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9570746
• LogD (pH = 7.4): 1.9570746
• Log P: 1.9570746
• Molar Refractivity: 38.6756 cm^3
• Polarizability: 14.179005 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%