5FSA.gifJMOL view

Compound Name: 5-fluorosalicylic acid
Common Names:
IUPAC Name: 5-fluoro-2-hydroxy-benzoic acid

CAS RN: 345-16-4
SMILES: OC(=O)c1cc(F)ccc1O
InChI=1/C7H5FO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)
InChIKey: JWPRICQKUNODPZ-UHFFFAOYAE

ChemSpider Permalink:
http://www.chemspider.com/Chemical-Structure.60977.html

Molecular Formula: C7H5FO3
Molecular Weight (average): 156.1112
Molecular Weight (monisotopic): 156.02227
Melting point: 177-179 C
LogP (ACD v5.0 logD calculated): 2.57 +/- 0.35
pKa (ACD v5.0 pKa calculated): 2.68 0.10 (COOH), 13.70 +/-0.18 (2-OH)
Proton Affinity:
Vapor pressure (ChemSpider calculated): 3.16E-04 mmHg at 25°C

Spectral Information:
IR spectrum ATR 1cm-1 resolution
UV spectrum 1 nm resolution in methanol
UV spectrum 1 nm resolution in acetonitrile
SS-UV spectrum 1 nm resolution solid state diffuse reflectance measurement
355nm MALDI Spectrum 355nm Negative ion spectrum acquired on a Bruker Autoflex III
355nm MALDI Spectrum 355nm Positive ion spectrum acquired on a Bruker Autoflex III


Sample Info:
Aldrich 98% PN: 15270-6 (lot #: 12708EZ)

Purification Information:

Notes:

References: