2-hydroxy-3-methoxybenzoic acid

• ChemBase ID: 70060
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: C(=O)(c1c(O)c(ccc1)OC)O
• Canonical SMILES: COc1cccc(c1O)C(=O)O
• InChI: InChI=1S/C8H8O4/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4,9H,1H3,(H,10,11)
• InChIKey: AUZQQIPZESHNMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-methoxybenzoic acid
• IUPAC Traditional name: 3-methoxysalicyclic acid
• Synonyms: 2-hydroxy-3-methoxybenzoic acid; 3-Carboxy-2-hydroxyanisole; 3-Methoxysalicylic acid; 3-Methoxysalicylic acid; 2-Hydroxy-3-methoxybenzoic acid; 3-甲氧基水杨酸; 2-羟基-3-甲氧基苯甲酸

Database IDs

• CAS Number: 877-22-5
• EC Number: 212-888-9
• MDL Number: MFCD00002445
• Beilstein Number: 2209642
• PubChem SID: 24879465; 24851764; 162035785
• PubChem CID: 70140

CALCULATED PROPERTIES

• Acid pKa: 2.553548
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0265645
• LogD (pH = 7.4): -1.6894416
• Log P: 1.8195921
• Molar Refractivity: 41.7583 cm^3
• Polarizability: 15.853894 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-150 °C; 147-150 °C(lit.); 150-152°C; 151-152°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: BZ4840000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• 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: ≥97.0% (HPLC); 95+%; 97%; 98%; 98+%
• Grade: purum
• Linear Formula: CH3OC6H3(OH)CO2H
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 05221944

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 196495

Packaging
25 g in poly bottle