5ClSA.gifJMOL view

Compound Name: 5-chlorosalicylic acid
Common Names:
IUPAC Name: 5-chloro-2-hydroxy-benzoic acid

CAS RN: 321-14-2
SMILES: Oc1ccc(Cl)cc1C(=O)O
InChI=1/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)
InChIKey: NKBASRXWGAGQDP-UHFFFAOYAL

ChemSpider Permalink:
http://www.chemspider.com/Chemical-Structure.9075.html

Molecular Formula: C7H5ClO3
Molecular Weight (average): 172.5658
Molecular Weight (monisotopic): 171.99272
Melting point: 171-172C
LogP (ACD v5.0 logD calculated): 3.42 +/-0.27
pKa (ACD v5.0 pKa calculated): 2.64 +/- 0.10 COOH,13.25 +/- 0.18(2-0H)
Proton Affinity:
Vapor pressure (ChemSpider predicted): 1.32E-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: C7090-8 (lot #: 02610CZ)

Purification Information:

Notes:

References: