4-methyl-1,3-oxazole-5-carbonitrile

• ChemBase ID: 91313
• Molecular Formular: C5H4N2O
• Molecular Mass: 108.09806
• Monoisotopic Mass: 108.03236276
• SMILES: n1coc(c1C)C#N
• Canonical SMILES: Cc1ncoc1C#N
• InChI: InChI=1S/C5H4N2O/c1-4-5(2-6)8-3-7-4/h3H,1H3
• InChIKey: JZSLPQXOLZCAME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,3-oxazole-5-carbonitrile
• IUPAC Traditional name: 4-methyl-1,3-oxazole-5-carbonitrile
• Synonyms: 5-Cyano-4-methyl-1,3-oxazole; 4-Methyl-1,3-oxazole-5-carbonitrile

Database IDs

• CAS Number: 1003-52-7
• MDL Number: MFCD01111976
• PubChem SID: 162078017
• PubChem CID: 70480

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.17739536
• LogD (pH = 7.4): -0.17739531
• Log P: -0.17739531
• Molar Refractivity: 26.958 cm^3
• Polarizability: 9.968274 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 162°C/763mm
• Flash Point: 60°C
• Density: 1.120

Safety Information

• Storage Warning: Flammable/Harmful/Irritant/Light Sensitive