4-(difluoromethoxy)-3-hydroxybenzaldehyde

• ChemBase ID: 68582
• Molecular Formular: C8H6F2O3
• Molecular Mass: 188.1282464
• Monoisotopic Mass: 188.02850049
• SMILES: C(=O)c1cc(c(cc1)OC(F)F)O
• Canonical SMILES: O=Cc1ccc(c(c1)O)OC(F)F
• InChI: InChI=1S/C8H6F2O3/c9-8(10)13-7-2-1-5(4-11)3-6(7)12/h1-4,8,12H
• InChIKey: ZLIKNROJGXXNJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethoxy)-3-hydroxybenzaldehyde
• IUPAC Traditional name: 4-(difluoromethoxy)-3-hydroxybenzaldehyde
• Synonyms: 4-Difluoromethoxy-3-hydroxybenzaldehyde; 4-(Difluoromethoxy)-3-hydroxybenzaldehyde 97%; 3-Hydroxy-4-difluoromethoxybenzaldehyde; 4-(Difluoromethoxy)-3-hydroxybenzaldehyde; 4-(Difluoromethoxy)-3-hydroxybenzaldehyde

Database IDs

• CAS Number: 151103-08-1
• MDL Number: MFCD04406687
• PubChem SID: 162034313
• PubChem CID: 2758295

CALCULATED PROPERTIES

• Acid pKa: 9.118865
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1511662
• LogD (pH = 7.4): 2.1431131
• Log P: 2.15127
• Molar Refractivity: 41.095 cm^3
• Polarizability: 15.04038 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-85°C
• Flash Point: >110°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%

DETAILS

Toronto Research Chemicals - D446005

A phenyl alkyl ketone derivative used in the preparation of phosphodiesterase-4 (PDE4) inhibitors.

REFERENCES

• Zheng, S. et al.: J. Med. Chem., 51, 7673 (2008)