(2S)-2-hydroxy-2-(3-phenoxyphenyl)acetonitrile

• ChemBase ID: 291990
• Molecular Formular: C14H11NO2
• Molecular Mass: 225.24264
• Monoisotopic Mass: 225.0789786
• SMILES: N#C[C@@H](O)c1cccc(Oc2ccccc2)c1
• Canonical SMILES: N#C[C@H](c1cccc(c1)Oc1ccccc1)O
• InChI: InChI=1S/C14H11NO2/c15-10-14(16)11-5-4-8-13(9-11)17-12-6-2-1-3-7-12/h1-9,14,16H/t14-/m1/s1
• InChIKey: GXUQMKBQDGPMKZ-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-hydroxy-2-(3-phenoxyphenyl)acetonitrile
• IUPAC Traditional name: (2S)-2-hydroxy-2-(3-phenoxyphenyl)acetonitrile
• Synonyms: (S)-2-Hydroxy-2-(3-phenoxyphenyl)acetonitrile

Database IDs

• CAS Number: 61826-76-4
• MDL Number: MFCD01937336
• PubChem SID: 180677521
• PubChem CID: 9837437

CALCULATED PROPERTIES

• Acid pKa: 11.70015
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4540715
• LogD (pH = 7.4): 2.45405
• Log P: 2.4540718
• Molar Refractivity: 63.9239 cm^3
• Polarizability: 24.791101 Å^3
• Polar Surface Area: 53.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%