2-fluoro-6-hydroxybenzaldehyde

• ChemBase ID: 68757
• Molecular Formular: C7H5FO2
• Molecular Mass: 140.1118032
• Monoisotopic Mass: 140.02735762
• SMILES: C(=O)c1c(cccc1O)F
• Canonical SMILES: O=Cc1c(O)cccc1F
• InChI: InChI=1S/C7H5FO2/c8-6-2-1-3-7(10)5(6)4-9/h1-4,10H
• InChIKey: FZIBGCDUHZBOLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-hydroxybenzaldehyde
• IUPAC Traditional name: 2-fluoro-6-hydroxybenzaldehyde
• Synonyms: 6-Fluorosalicylaldehyde; 3-Fluoro-2-formylphenol; 2-Fluoro-6-hydroxybenzaldehyde 98%; 2-Fluoro-6-hydroxybenzaldehyde; 2-Fluoro-6-hydroxybenzaldehyde; 6-Fluorosalicylaldehyde; 6-Fluorosalicylaldehyde; 6-氟水杨醛

Database IDs

• CAS Number: 38226-10-7
• EC Number: 000-000-0
• MDL Number: MFCD01090996
• Beilstein Number: 1935289
• PubChem SID: 162034487
• PubChem CID: 2737327

CALCULATED PROPERTIES

• Acid pKa: 7.609551
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1715493
• LogD (pH = 7.4): 1.9681823
• Log P: 2.1748848
• Molar Refractivity: 34.8393 cm^3
• Polarizability: 12.573045 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-39°C; 37-39°C

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 97%

DETAILS

Toronto Research Chemicals - F595905

Used in the preparation of aromatic compounds as human PAI-1 inhibitors.

REFERENCES

• Stokes, N., et al.: J. Biol. Chem., 280, 39709 (2005)
• Jain, M., et al.: Eur. J. Med. Chem., 43, 880 (2005)