2-hydroxy-5-methoxybenzoic acid

• ChemBase ID: 77218
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: OC(=O)c1c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
• InChIKey: IZZIWIAOVZOBLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-methoxybenzoic acid
• IUPAC Traditional name: 5-methoxysalicylic acid
• Synonyms: 2-hydroxy-5-methoxybenzoic acid; 5-Methoxysalicylic acid; 5-o-METHYL GENTISIC ACID; 5-Methoxysalicylic acid; 2-Hydroxy-5-methoxybenzoic acid; 5-甲氧基水杨酸; 2-羟基-5-甲氧基苯甲酸

Database IDs

• CAS Number: 2612-02-4
• EC Number: 220-037-8
• MDL Number: MFCD00002459
• Beilstein Number: 2209647
• PubChem SID: 24848767; 162042091; 24879467
• PubChem CID: 75787

CALCULATED PROPERTIES

• Acid pKa: 2.5224879
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.050973
• LogD (pH = 7.4): -1.6908188
• Log P: 1.8195921
• Molar Refractivity: 41.7583 cm^3
• Polarizability: 15.85167 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-143 °C(lit.); 141-143°C; 141-144°C; 142-146 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC); 98%; 99%
• Grade: technical
• Linear Formula: CH3OC6H3(OH)CO2H

DETAILS

MP Biomedicals - 05204429

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 146188

Packaging
10, 50 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 146188.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 55547

Application
Used in combination with DHB to form a "super DHB" with higher sensitivity. For MALDI-MS of free neutral glycans.1,2
Protocols & Applications
Methods of glycosylated protein analysis by Mass Spectrometry