2-(3-ethoxy-4-hydroxyphenyl)acetonitrile

• ChemBase ID: 7493
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: c1c(c(cc(c1)CC#N)OCC)O
• Canonical SMILES: CCOc1cc(CC#N)ccc1O
• InChI: InChI=1S/C10H11NO2/c1-2-13-10-7-8(5-6-11)3-4-9(10)12/h3-4,7,12H,2,5H2,1H3
• InChIKey: BGCWVBVMOUDBJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-ethoxy-4-hydroxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(3-ethoxy-4-hydroxyphenyl)acetonitrile
• Synonyms: 3-Ethoxy-4-hydroxyphenylacetonitrile

Database IDs

• CAS Number: 205748-01-2
• MDL Number: MFCD00017659
• PubChem SID: 160970800
• PubChem CID: 590922

CALCULATED PROPERTIES

• Acid pKa: 9.917373
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5644978
• LogD (pH = 7.4): 1.5632055
• Log P: 1.5645144
• Molar Refractivity: 49.5376 cm^3
• Polarizability: 18.816124 Å^3
• Polar Surface Area: 53.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-94°C

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 98%