2-(3-hydroxyphenyl)acetonitrile

• ChemBase ID: 813310
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: C(C#N)c1cc(ccc1)O
• Canonical SMILES: N#CCc1cccc(c1)O
• InChI: InChI=1S/C8H7NO/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,10H,4H2
• InChIKey: IEOUEWOHAFNQCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(3-hydroxyphenyl)acetonitrile
• Synonyms: 3-HYDROXYPHENYLACETONITRILE

Database IDs

• CAS Number: 25263-44-9

CALCULATED PROPERTIES

• Acid pKa: 9.418761
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3653256
• LogD (pH = 7.4): 1.3612626
• Log P: 1.3653777
• Molar Refractivity: 38.3258 cm^3
• Polarizability: 14.45075 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%