2,3,4-trihydroxybenzaldehyde

• ChemBase ID: 92237
• Molecular Formular: C7H6O4
• Molecular Mass: 154.12014
• Monoisotopic Mass: 154.02660867
• SMILES: Oc1c(ccc(c1O)C=O)O
• Canonical SMILES: O=Cc1ccc(c(c1O)O)O
• InChI: InChI=1S/C7H6O4/c8-3-4-1-2-5(9)7(11)6(4)10/h1-3,9-11H
• InChIKey: CRPNQSVBEWWHIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4-trihydroxybenzaldehyde
• IUPAC Traditional name: 2,3,4-trihydroxybenzaldehyde
• Synonyms: 2,3,4-Trihydroxybenzaldehyde; Pyrogallol-4-carboxaldehyde; 2,3,4-Trihydroxybenzaldehyde; 3,4-Dihydroxysalicylaldehyde; NSC 22595; 邻苯三酚-4-甲醛; 2,3,4-三羟基苯甲醛

Database IDs

• CAS Number: 2144-08-3
• EC Number: 218-404-2
• MDL Number: MFCD00003325
• Beilstein Number: 2328658
• PubChem SID: 24889586; 24855773; 162078935
• PubChem CID: 75064

CALCULATED PROPERTIES

• Acid pKa: 7.572121
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4214166
• LogD (pH = 7.4): 1.2019467
• Log P: 1.4250522
• Molar Refractivity: 38.5847 cm^3
• Polarizability: 14.130578 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Yellow Solid
• Melting Point: 159 - 161°C; 159-161 °C(lit.); 159-163°C; 161-163 °C; 161-163°C
• Hydrophobicity(logP): 0.789

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Air Sensitive; Irritant/Air Sensitive
• RTECS: CU8439800
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H303
• 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% (T); 95%; 98%
• Grade: purum
• Linear Formula: (HO)3C6H2CHO

DETAILS

Sigma Aldrich - 260843

Packaging
5 g in glass bottle

Toronto Research Chemicals - T795020

2,3,4-Trihydroxybenzaldehyde is a phenolic benzaldehyde with antibacterial activity.

REFERENCES

• Friedman, M. et al.: J. Food Protect., 66, 1811 (2003)
• Ramos-Nino, M.E. et al.: J. Appl. Microbiol., 84, 207 (2003)