methyl 2,3-dimethyl-3-phenyloxirane-2-carboxylate

• ChemBase ID: 285488
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: C1(C(O1)(c1ccccc1)C)(C(=O)OC)C
• Canonical SMILES: COC(=O)C1(C)OC1(C)c1ccccc1
• InChI: InChI=1S/C12H14O3/c1-11(9-7-5-4-6-8-9)12(2,15-11)10(13)14-3/h4-8H,1-3H3
• InChIKey: PVJSAAXPHUIGEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3-dimethyl-3-phenyloxirane-2-carboxylate
• IUPAC Traditional name: methyl 2,3-dimethyl-3-phenyloxirane-2-carboxylate
• Synonyms: methyl 2,3-dimethyl-3-phenyloxirane-2-carboxylate

Database IDs

• MDL Number: MFCD21602525
• PubChem SID: 180671019
• PubChem CID: 12728516

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2864408
• LogD (pH = 7.4): 2.2864408
• Log P: 2.2864408
• Molar Refractivity: 55.2768 cm^3
• Polarizability: 22.101725 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.943

Product Information

• Purity: 95%