3-(2H5)phenoxybenzaldehyde

• ChemBase ID: 176457
• Molecular Formular: C13H10O2
• Molecular Mass: 198.2173
• Monoisotopic Mass: 198.06807956
• SMILES: c1(cccc(c1)C=O)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-(^2H₅)phenoxybenzaldehyde
• IUPAC Traditional name: 3-(^2H₅)phenoxybenzaldehyde
• Synonyms: m-(Phenyloxy)benzaldehyde-d5; m-Phenoxybenzaldehyde-d5; 5-Phenoxybenzaldehyde-d5; 3-Phenoxybenzaldehyde-d5

Database IDs

• PubChem SID: 164232367
• PubChem CID: 12547539

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: 22.58497 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

DETAILS

Toronto Research Chemicals - P297802

Labelled Deltamethrin intermediate.

REFERENCES

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