3-(oxiran-2-ylmethoxy)benzaldehyde

• ChemBase ID: 78614
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: O1C(C1)COc1cc(ccc1)C=O
• Canonical SMILES: O=Cc1cccc(c1)OCC1CO1
• InChI: InChI=1S/C10H10O3/c11-5-8-2-1-3-9(4-8)12-6-10-7-13-10/h1-5,10H,6-7H2
• InChIKey: NAVUFVFBPAZJJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxiran-2-ylmethoxy)benzaldehyde
• IUPAC Traditional name: 3-(oxiran-2-ylmethoxy)benzaldehyde
• Synonyms: 3-(oxiran-2-ylmethoxy)benzaldehyde

Database IDs

• CAS Number: 22590-64-3
• MDL Number: MFCD00203974
• PubChem SID: 162043377
• PubChem CID: 2774049

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3693435
• LogD (pH = 7.4): 1.3693435
• Log P: 1.3693435
• Molar Refractivity: 47.8499 cm^3
• Polarizability: 18.397438 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true