2-(2,5-difluorophenyl)-2-hydroxyacetonitrile

• ChemBase ID: 269608
• Molecular Formular: C8H5F2NO
• Molecular Mass: 169.1282064
• Monoisotopic Mass: 169.03392023
• SMILES: c1(c(ccc(c1)F)F)C(C#N)O
• Canonical SMILES: OC(c1cc(F)ccc1F)C#N
• InChI: InChI=1S/C8H5F2NO/c9-5-1-2-7(10)6(3-5)8(12)4-11/h1-3,8,12H
• InChIKey: TYDCXXJFXNZRRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-difluorophenyl)-2-hydroxyacetonitrile
• IUPAC Traditional name: 2-(2,5-difluorophenyl)-2-hydroxyacetonitrile
• Synonyms: 2-(2,5-difluorophenyl)-2-hydroxyacetonitrile

Database IDs

• MDL Number: MFCD12169396
• PubChem SID: 164325518
• PubChem CID: 43436633

CALCULATED PROPERTIES

• Acid pKa: 11.15599
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2391875
• LogD (pH = 7.4): 1.2391123
• Log P: 1.2391884
• Molar Refractivity: 38.1159 cm^3
• Polarizability: 13.986809 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.875

Product Information

• Purity: 95%