4-phenoxybenzaldehyde

• ChemBase ID: 76153
• Molecular Formular: C13H10O2
• Molecular Mass: 198.2173
• Monoisotopic Mass: 198.06807956
• SMILES: O(c1ccc(cc1)C=O)c1ccccc1
• Canonical SMILES: O=Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C13H10O2/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-10H
• InChIKey: QWLHJVDRPZNVBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenoxybenzaldehyde
• IUPAC Traditional name: benzaldehyde, p-phenoxy-
• Synonyms: 4-Phenoxybenzaldehyde; 4-Formyldiphenyl ether; 4-Phenoxybenzaldehyde; 4-苯氧基苯甲醛

Database IDs

• CAS Number: 67-36-7
• EC Number: 200-650-7
• MDL Number: MFCD00003383
• Beilstein Number: 1947841
• PubChem SID: 24852664; 162041068; 24887220
• PubChem CID: 66139

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1860354
• LogD (pH = 7.4): 3.1860354
• Log P: 3.1860354
• Molar Refractivity: 58.8828 cm^3
• Polarizability: 22.558773 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 24-25 °C(lit.); 24-25°C; 24-25°C
• Boiling Point: 184-186°C/14mm; 185 °C/14 mmHg(lit.); 185°C/14mm
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 1.132; 1.132 g/mL at 25 °C(lit.)
• Refractive Index: 1.6110; n20/D 1.611(lit.)

Safety Information

• Storage Warning: Air Sensitive; Irritant
• RTECS: CU7560000
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥97.0% (GC); 98%
• Grade: purum
• Linear Formula: C6H5OC6H4CHO

DETAILS

Sigma Aldrich - 211265

Packaging
5, 25 g in glass bottle