4-(2-oxoacetyl)benzonitrile hydrate

• ChemBase ID: 66238
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: C(=O)(C=O)c1ccc(cc1)C#N.O
• Canonical SMILES: O=CC(=O)c1ccc(cc1)C#N.O
• InChI: InChI=1S/C9H5NO2.H2O/c10-5-7-1-3-8(4-2-7)9(12)6-11;/h1-4,6H;1H2
• InChIKey: CANFXXFMTHAMFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-oxoacetyl)benzonitrile hydrate
• IUPAC Traditional name: 4-(2-oxoacetyl)benzonitrile hydrate
• Synonyms: 4-Cyanophenylglyoxal hydrate 95%; 4-Cyanophenylglyoxal hydrate

Database IDs

• CAS Number: 19010-28-7
• MDL Number: MFCD08272328
• PubChem SID: 162031977
• PubChem CID: 21298600

CALCULATED PROPERTIES

• Acid pKa: 14.174365
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4766603
• LogD (pH = 7.4): 1.4766601
• Log P: 1.4766603
• Molar Refractivity: 43.0387 cm^3
• Polarizability: 15.97312 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%