2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)acetonitrile

• ChemBase ID: 170639
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: c1cc(ccc1C(C1(CCCCC1)O)C#N)O
• Canonical SMILES: N#CC(C1(O)CCCCC1)c1ccc(cc1)O
• InChI: InChI=1S/C14H17NO2/c15-10-13(11-4-6-12(16)7-5-11)14(17)8-2-1-3-9-14/h4-7,13,16-17H,1-3,8-9H2
• InChIKey: HVHRRFPUUJSPLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)acetonitrile
• Synonyms: 4-Hydroxy-α-(1-hydroxycyclohexyl)benzeneacetonitrile

Database IDs

• CAS Number: 918344-20-4
• PubChem SID: 164226549
• PubChem CID: 15605205

CALCULATED PROPERTIES

• Acid pKa: 9.484713
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3505874
• LogD (pH = 7.4): 2.347094
• Log P: 2.350632
• Molar Refractivity: 65.5788 cm^3
• Polarizability: 25.391508 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - H942855

Intermediate for the synthesis of O-desmethylvenlafaxine.