4-[(dimethyl-1,2-oxazol-4-yl)methoxy]benzaldehyde

• ChemBase ID: 19262
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c1(c(onc1C)C)COc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)OCc1c(C)noc1C
• InChI: InChI=1S/C13H13NO3/c1-9-13(10(2)17-14-9)8-16-12-5-3-11(7-15)4-6-12/h3-7H,8H2,1-2H3
• InChIKey: LMLHECCOGOQRMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethyl-1,2-oxazol-4-yl)methoxy]benzaldehyde
• IUPAC Traditional name: 4-[(dimethyl-1,2-oxazol-4-yl)methoxy]benzaldehyde
• Synonyms: 4-[(3,5-dimethylisoxazol-4-yl)methoxy]benzaldehyde; 4-(3,5-Dimethyl-isoxazol-4-ylmethoxy)-benzaldehyde; 4-((3,5-dimethylisoxazol-4-yl)methoxy)benzaldehyde

Database IDs

• MDL Number: MFCD06253775
• PubChem SID: 160982569
• PubChem CID: 4737651

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9479918
• LogD (pH = 7.4): 1.9480264
• Log P: 1.9480269
• Molar Refractivity: 64.901 cm^3
• Polarizability: 23.85241 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 1.964

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%