4-hydroxy-3,5-dimethoxybenzoic acid

• ChemBase ID: 92370
• Molecular Formular: C9H10O5
• Molecular Mass: 198.1727
• Monoisotopic Mass: 198.05282342
• SMILES: O(c1c(c(cc(c1)C(=O)O)OC)O)C
• Canonical SMILES: COc1cc(cc(c1O)OC)C(=O)O
• InChI: InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)
• InChIKey: JMSVCTWVEWCHDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3,5-dimethoxybenzoic acid
• IUPAC Traditional name: syringic acid
• Synonyms: 4-hydroxy-3,5-dimethoxybenzoic acid; 4-Hydroxy-3,5-dimethoxy-benzoic acid; Syringic acid; Syringic acid; 3,5-Dimethoxy-4-hydroxybenzoic acid 97%; 3,5-DIMETHOXY-4-HYDROXYBENZOIC ACID; 3,5-Dimethoxy-4-hydroxybenzoic acid; 4-Hydroxy-3,5-dimethoxybenzoic acid; SYRINGIC ACID; Gallic acid 3,5-dimethyl ether; 丁香酸

Database IDs

• CAS Number: 530-57-4
• EC Number: 208-486-8
• MDL Number: MFCD00002552
• Beilstein Number: 2115262
• PubChem SID: 162079068; 24899724
• PubChem CID: 10742
• CHEMBL: 1414
• Wikipedia Title: Syringic_acid

CALCULATED PROPERTIES

• Acid pKa: 3.9319348
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.56304276
• LogD (pH = 7.4): -2.1877637
• Log P: 1.0119209
• Molar Refractivity: 48.2215 cm^3
• Polarizability: 18.41029 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 204-207°C; 205-209 °C; 205-209 °C(lit.); 206-208°C; 206-209°C; 208 - 209°C
• Boiling Point: 192-193°C/14mm
• Hydrophobicity(logP): 0.905

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Irritant
• RTECS: DH2090000
• 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: ≥95%; ≥97.0% (T); 95%; 98+%
• Linear Formula: HOC6H2(OCH3)2CO2H
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 02156736

Crystalline

MP Biomedicals - 05213613

MP Biomedicals Rare Chemical collection

Sigma Aldrich - S6881

包装
5, 10, 25, 100 g in poly bottle

REFERENCES

• Ligand for water-soluble aryl Pd(II) complexes: Organometallics, 11, 3512 (1992).