4-(4-methoxyphenoxy)benzaldehyde

• ChemBase ID: 140925
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: COc1ccc(cc1)Oc1ccc(cc1)C=O
• Canonical SMILES: COc1ccc(cc1)Oc1ccc(cc1)C=O
• InChI: InChI=1S/C14H12O3/c1-16-12-6-8-14(9-7-12)17-13-4-2-11(10-15)3-5-13/h2-10H,1H3
• InChIKey: XXZKVKMXUPYUTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 78725-47-0
• MDL Number: MFCD07365214
• PubChem SID: 162235162; 24884515
• PubChem CID: 10489519

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: 25.063208 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-62 °C

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: H3COC6H4OC6H4CHO

DETAILS

Sigma Aldrich - 661260

Packaging
1, 5 g in glass bottle