cyano(3-hydroxyphenyl)methyl acetate

• ChemBase ID: 170719
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: c1cc(cc(c1)C(OC(=O)C)C#N)O
• Canonical SMILES: N#CC(c1cccc(c1)O)OC(=O)C
• InChI: InChI=1S/C10H9NO3/c1-7(12)14-10(6-11)8-3-2-4-9(13)5-8/h2-5,10,13H,1H3
• InChIKey: HRVSUXZPCHILOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyano(3-hydroxyphenyl)methyl acetate
• IUPAC Traditional name: cyano(3-hydroxyphenyl)methyl acetate
• Synonyms: α-(Acetyloxy)-3-hydroxybenzeneacetonitrile; (3-Hydroxymandelonitrile)acetate

Database IDs

• CAS Number: 887406-43-1
• PubChem SID: 164226629
• PubChem CID: 4157531

CALCULATED PROPERTIES

• Acid pKa: 9.30116
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0912764
• LogD (pH = 7.4): 1.0859574
• Log P: 1.0913446
• Molar Refractivity: 48.8155 cm^3
• Polarizability: 18.932896 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Methanol
• Apperance: Light Yellow Semi-Solid