3-(4-hydroxyphenyl)-3-oxopropanenitrile

• ChemBase ID: 91355
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: Oc1ccc(cc1)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C9H7NO2/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4,11H,5H2
• InChIKey: ZGTRHIKPTOSLKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(4-hydroxyphenyl)-3-oxopropanenitrile
• Synonyms: 3-(4-Hydroxyphenyl)-3-oxopropanenitrile; 4-(Cyanoacetyl)phenol; 4-Hydroxybenzoylacetonitrile

Database IDs

• CAS Number: 70591-87-6
• MDL Number: MFCD07786224
• PubChem SID: 162078054
• PubChem CID: 12512892

CALCULATED PROPERTIES

• Acid pKa: 7.730664
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1749765
• LogD (pH = 7.4): 1.0124204
• Log P: 1.1775054
• Molar Refractivity: 43.7651 cm^3
• Polarizability: 16.361181 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189-192°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon