(2S)-2-(4-fluoro-3-phenoxyphenyl)-2-hydroxyacetonitrile

• ChemBase ID: 169171
• Molecular Formular: C14H10FNO2
• Molecular Mass: 243.2331032
• Monoisotopic Mass: 243.06955679
• SMILES: c1(ccc(cc1Oc1ccccc1)[C@H](O)C#N)F
• Canonical SMILES: N#C[C@H](c1ccc(c(c1)Oc1ccccc1)F)O
• InChI: InChI=1S/C14H10FNO2/c15-12-7-6-10(13(17)9-16)8-14(12)18-11-4-2-1-3-5-11/h1-8,13,17H/t13-/m1/s1
• InChIKey: FYIOXXUKFQPTJS-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(4-fluoro-3-phenoxyphenyl)-2-hydroxyacetonitrile
• IUPAC Traditional name: (2S)-2-(4-fluoro-3-phenoxyphenyl)-2-hydroxyacetonitrile
• Synonyms: (αS)-4-Fluoro-α-hydroxy-3-phenoxybenzeneacetonitrile; (S)-α-Cyano-3-phenoxy-4-fluorobenzyl Alcohol; (S)-4-Fluoro-3-phenoxybenzaldehyde Cyanhydrine

Database IDs

• CAS Number: 81496-30-2
• PubChem SID: 162263303
• PubChem CID: 12803645

CALCULATED PROPERTIES

• Acid pKa: 11.661234
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5967734
• LogD (pH = 7.4): 2.5967498
• Log P: 2.5967736
• Molar Refractivity: 64.1403 cm^3
• Polarizability: 24.4632 Å^3
• Polar Surface Area: 53.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F595200

A decomposition product of Flumethrin. A Flumethrin impurity.

REFERENCES

• Kakeya, H., et al.: Agric. Biol. Chem., 55, 1877 (1991)