3-phenoxybenzaldehyde

• ChemBase ID: 67414
• Molecular Formular: C13H10O2
• Molecular Mass: 198.2173
• Monoisotopic Mass: 198.06807956
• SMILES: C(=O)c1cc(ccc1)Oc1ccccc1
• Canonical SMILES: O=Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C13H10O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-10H
• InChIKey: MRLGCTNJRREZHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenoxybenzaldehyde
• IUPAC Traditional name: 3-phenoxybenzaldehyde
• Synonyms: 3-Phenoxybenzaldehyde; m-(Phenyloxy)benzaldehyde; m-Phenoxybenzaldehyde; 5-Phenoxybenzaldehyde; 3-Phenoxybenzaldehyde; 3-Phenoxybenzaldehyde; m-PHENOXYBENZALDEHYDE; 3-Formyldiphenyl ether; 3-苯氧基苯甲醛

Database IDs

• CAS Number: 39515-51-0
• EC Number: 254-487-1
• MDL Number: MFCD00003353
• Beilstein Number: 511662
• PubChem SID: 162033149; 24851508; 24887219
• PubChem CID: 38284

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: 22.559345 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Yellow Oil
• Melting Point: 13°C; 13°C; 38 - 40°C
• Boiling Point: 139-140°C/0.1mm; 139-141°C; 169-169.5 °C/11 mmHg(lit.)
• Flash Point: 113 °C; 186°C(366°F); 235.4 °F
• Density: 1.147; 1.147 g/mL at 25 °C(lit.); 1.150
• Refractive Index: 1.5980; n20/D 1.595(lit.); n20/D 1.599
• Hydrophobicity(logP): 3.593

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Air Sensitive; IRRITANT; Very Toxic/Harmful/Store under Argon
• RTECS: CU7560200
• European Hazard Symbols: Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 22; 22-23-51/53; R:22-36
• Safety Statements: 23-24/25; 4-9-20-23-36/39-45-57; S:26-36/37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H330-H411-H401; H302-H330-H400
• GHS Precautionary statements: P260-P273-P284-P310; P260-P301+P310-P304+P340-P320-P330-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC); 95%; 95+%; 98%
• Grade: purum
• Linear Formula: C6H5OC6H4CHO

DETAILS

MP Biomedicals - 02156141

(3-Phenoxybenzaldehyde)

Sigma Aldrich - 191752

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - P297800

Deltamethrin intermediate.

REFERENCES

• Talele, T., et al.: Bioorg. Med. Chem., 18, 4630 (2010)
• Kini, S., et al.: J. Enz. Inhibit. Med. Chem., 25, 730 (2010)