2-[2-(hydroxymethyl)phenoxy]benzonitrile

• ChemBase ID: 39841
• Molecular Formular: C14H11NO2
• Molecular Mass: 225.24264
• Monoisotopic Mass: 225.0789786
• SMILES: O(c1c(cccc1)C#N)c1c(CO)cccc1
• Canonical SMILES: OCc1ccccc1Oc1ccccc1C#N
• InChI: InChI=1S/C14H11NO2/c15-9-11-5-1-3-7-13(11)17-14-8-4-2-6-12(14)10-16/h1-8,16H,10H2
• InChIKey: UTBJBTJQWREABX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(hydroxymethyl)phenoxy]benzonitrile
• IUPAC Traditional name: 2-[2-(hydroxymethyl)phenoxy]benzonitrile
• Synonyms: 2-[2-(Hydroxymethyl)phenoxy]benzenecarbonitrile

Database IDs

• CAS Number: 59167-65-6
• MDL Number: MFCD03844844
• PubChem SID: 161003148
• PubChem CID: 2763338

CALCULATED PROPERTIES

• Acid pKa: 14.664216
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5622795
• LogD (pH = 7.4): 2.5622795
• Log P: 2.5622795
• Molar Refractivity: 64.8363 cm^3
• Polarizability: 24.94324 Å^3
• Polar Surface Area: 53.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 57 °C; 54-57°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%