3-(4-methoxyphenoxy)benzaldehyde

• ChemBase ID: 59368
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: c1(cccc(c1)C=O)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1cccc(c1)C=O
• InChI: InChI=1S/C14H12O3/c1-16-12-5-7-13(8-6-12)17-14-4-2-3-11(9-14)10-15/h2-10H,1H3
• InChIKey: WLFDEVVCXPTAQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenoxy)benzaldehyde
• IUPAC Traditional name: 3-(4-methoxyphenoxy)benzaldehyde
• Synonyms: 3-(4-Methoxyphenoxy)benzaldehyde; 3-(4-Methoxyphenoxy)benzaldehyde; 3-(4-甲氧基苯氧基)苯甲醛

Database IDs

• CAS Number: 62373-80-2
• EC Number: 263-527-7
• MDL Number: MFCD00003358
• PubChem SID: 24851722; 162064131
• PubChem CID: 123553

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: 25.063768 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 144-146°C/0.4mm; 145 °C/0.4 mmHg(lit.)
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.089; 1.089 g/mL at 25 °C(lit.)
• Refractive Index: 1.596; n20/D 1.596(lit.)

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CH3OC6H4OC6H4CHO

DETAILS

Sigma Aldrich - 195898

Packaging
1 g in glass bottle