4-[2-(chloromethyl)-1,3-oxazol-5-yl]benzonitrile

• ChemBase ID: 281338
• Molecular Formular: C11H7ClN2O
• Molecular Mass: 218.63908
• Monoisotopic Mass: 218.02469053
• SMILES: c1(oc(nc1)CCl)c1ccc(C#N)cc1
• Canonical SMILES: ClCc1ncc(o1)c1ccc(cc1)C#N
• InChI: InChI=1S/C11H7ClN2O/c12-5-11-14-7-10(15-11)9-3-1-8(6-13)2-4-9/h1-4,7H,5H2
• InChIKey: DRIHTYRPTAJGOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(chloromethyl)-1,3-oxazol-5-yl]benzonitrile
• IUPAC Traditional name: 4-[2-(chloromethyl)-1,3-oxazol-5-yl]benzonitrile
• Synonyms: 4-[2-(chloromethyl)-1,3-oxazol-5-yl]benzonitrile

Database IDs

• MDL Number: MFCD11182417
• PubChem SID: 180666869
• PubChem CID: 43144187

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.998867
• LogD (pH = 7.4): 1.9988683
• Log P: 1.9988685
• Molar Refractivity: 56.6966 cm^3
• Polarizability: 22.74763 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.953

Product Information

• Purity: 95%