2-(4-methoxyphenoxy)benzaldehyde

• ChemBase ID: 40053
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: c1(c(C=O)cccc1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1ccccc1C=O
• InChI: InChI=1S/C14H12O3/c1-16-12-6-8-13(9-7-12)17-14-5-3-2-4-11(14)10-15/h2-10H,1H3
• InChIKey: ZPGJUBFCROCTOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenoxy)benzaldehyde
• IUPAC Traditional name: 2-(4-methoxyphenoxy)benzaldehyde
• Synonyms: 2-(4-Methoxyphenoxy)benzenecarbaldehyde; 2-(4-Methoxyphenoxy)benzaldehyde; 2-(4-甲氧基苯氧基)苯甲醛

Database IDs

• CAS Number: 19434-36-7
• MDL Number: MFCD01568732
• PubChem SID: 24884683; 162044816
• PubChem CID: 2767673

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0283642
• LogD (pH = 7.4): 3.0283642
• Log P: 3.0283642
• Molar Refractivity: 65.346 cm^3
• Polarizability: 25.065744 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58 °C; 56-58°C; 57-61 °C
• Boiling Point: 138°C/0.01mm

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 41-43-50
• Safety Statements: 26-36/37/39-61
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H318-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: >95%; 97%
• Linear Formula: H3COC6H4OC6H4CHO

DETAILS

Sigma Aldrich - 664170

Packaging
1 g in glass bottle