2-(4-methylphenoxy)benzaldehyde

• ChemBase ID: 40056
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: c1(c(C=O)cccc1)Oc1ccc(cc1)C
• Canonical SMILES: O=Cc1ccccc1Oc1ccc(cc1)C
• InChI: InChI=1S/C14H12O2/c1-11-6-8-13(9-7-11)16-14-5-3-2-4-12(14)10-15/h2-10H,1H3
• InChIKey: VPSRCJKQVYKILL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenoxy)benzaldehyde
• IUPAC Traditional name: 2-(4-methylphenoxy)benzaldehyde
• Synonyms: 2-(4-Methylphenoxy)benzenecarbaldehyde; 2-(p-Tolyloxy)benzaldehyde; 2-(4-Methylphenoxy)benzaldehyde; 2-对-甲苯氧基苯甲醛

Database IDs

• CAS Number: 19434-35-6
• MDL Number: MFCD01568738
• PubChem SID: 162044819
• PubChem CID: 1474871

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6994567
• LogD (pH = 7.4): 3.6994567
• Log P: 3.6994567
• Molar Refractivity: 63.924 cm^3
• Polarizability: 24.326973 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54 °C; 52-54°C; 55°C

Safety Information

• Storage Warning: Air Sensitive; 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%; 97%