methyl 3-(4-cyanophenyl)oxirane-2-carboxylate

• ChemBase ID: 44778
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: C1(OC1c1ccc(cc1)C#N)C(=O)OC
• Canonical SMILES: COC(=O)C1OC1c1ccc(cc1)C#N
• InChI: InChI=1S/C11H9NO3/c1-14-11(13)10-9(15-10)8-4-2-7(6-12)3-5-8/h2-5,9-10H,1H3
• InChIKey: BGZXIMFTXAMVRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-cyanophenyl)oxirane-2-carboxylate
• IUPAC Traditional name: methyl 3-(4-cyanophenyl)oxirane-2-carboxylate
• Synonyms: Methyl 3-(4-cyanophenyl)oxirane-2-carboxylate; Methyl 3-(4-cyanophenyl)-2-oxiranecarboxylate

Database IDs

• CAS Number: 108492-59-7
• MDL Number: MFCD09864842
• PubChem SID: 162049541
• PubChem CID: 14921350

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4291946
• LogD (pH = 7.4): 1.4291946
• Log P: 1.4291946
• Molar Refractivity: 51.6469 cm^3
• Polarizability: 20.275381 Å^3
• Polar Surface Area: 62.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: >95%