1,3-oxazole-4-carbonitrile

• ChemBase ID: 90393
• Molecular Formular: C4H2N2O
• Molecular Mass: 94.07148
• Monoisotopic Mass: 94.01671269
• SMILES: o1cc(nc1)C#N
• Canonical SMILES: c1ocnc1C#N
• InChI: InChI=1S/C4H2N2O/c5-1-4-2-7-3-6-4/h2-3H
• InChIKey: UEEBKQWDBWDPKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-oxazole-4-carbonitrile
• IUPAC Traditional name: 1,3-oxazole-4-carbonitrile
• Synonyms: 4-Cyano-1,3-oxazole; 1,3-Oxazole-4-carbonitrile; Oxazole-4-carbonitrile; 4-cyanooxazole

Database IDs

• CAS Number: 55242-84-7
• MDL Number: MFCD08059302
• PubChem SID: 162077206
• PubChem CID: 44119664

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.15708372
• LogD (pH = 7.4): 0.15708372
• Log P: 0.15708372
• Molar Refractivity: 22.117 cm^3
• Polarizability: 8.222322 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.351

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95%; 95+%; 97%; 98%