2-(3-methylphenoxymethyl)oxirane

• ChemBase ID: 234381
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: O1C(C1)COc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OCC1CO1
• InChI: InChI=1S/C10H12O2/c1-8-3-2-4-9(5-8)11-6-10-7-12-10/h2-5,10H,6-7H2,1H3
• InChIKey: WYAFQPYCJBLWAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylphenoxymethyl)oxirane
• IUPAC Traditional name: 2-(3-methylphenoxymethyl)oxirane
• Synonyms: 2-[(3-methylphenoxy)methyl]oxirane

Database IDs

• CAS Number: 2186-25-6
• MDL Number: MFCD00046990
• PubChem SID: 164290291
• PubChem CID: 98180

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1702626
• LogD (pH = 7.4): 2.1702626
• Log P: 2.1702626
• Molar Refractivity: 46.3071 cm^3
• Polarizability: 18.254642 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.127

Product Information

• Purity: 95%