2-(3,5-dimethylphenoxy)benzaldehyde

• ChemBase ID: 40263
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: c1(Oc2c(C=O)cccc2)cc(cc(c1)C)C
• Canonical SMILES: O=Cc1ccccc1Oc1cc(C)cc(c1)C
• InChI: InChI=1S/C15H14O2/c1-11-7-12(2)9-14(8-11)17-15-6-4-3-5-13(15)10-16/h3-10H,1-2H3
• InChIKey: SZCIXTZUAFRBSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethylphenoxy)benzaldehyde
• IUPAC Traditional name: 2-(3,5-dimethylphenoxy)benzaldehyde
• Synonyms: 2-(3,5-Dimethylphenoxy)benzenecarbaldehyde; 2-(3,5-Xylyloxy)benzaldehyde; 2-(3,5-Dimethylphenoxy)benzaldehyde; 2-(3,5-二甲苯氧基)苯甲醛

Database IDs

• CAS Number: 320423-51-6
• MDL Number: MFCD01568762
• PubChem SID: 162045026
• PubChem CID: 1490252

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.212878
• LogD (pH = 7.4): 4.212878
• Log P: 4.212878
• Molar Refractivity: 68.9652 cm^3
• Polarizability: 26.093845 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 122 -124 °C @ 0.05 mBar; 122-124°C/0.05mm

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%