4-(1,3-oxazol-5-yl)benzonitrile

• ChemBase ID: 81395
• Molecular Formular: C10H6N2O
• Molecular Mass: 170.16744
• Monoisotopic Mass: 170.04801282
• SMILES: n1coc(c1)c1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)c1cnco1
• InChI: InChI=1S/C10H6N2O/c11-5-8-1-3-9(4-2-8)10-6-12-7-13-10/h1-4,6-7H
• InChIKey: LZMCNLOQTURTHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-oxazol-5-yl)benzonitrile
• IUPAC Traditional name: 4-(1,3-oxazol-5-yl)benzonitrile
• Synonyms: 4-(1,3-oxazol-5-yl)benzonitrile

Database IDs

• CAS Number: 87150-13-8
• MDL Number: MFCD00084987
• PubChem SID: 162068514
• PubChem CID: 2777271

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.338454
• LogD (pH = 7.4): 1.3384598
• Log P: 1.3384598
• Molar Refractivity: 47.5027 cm^3
• Polarizability: 19.099918 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-137°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%; 98%