2,4,6-trihydroxybenzaldehyde

• ChemBase ID: 146779
• Molecular Formular: C7H6O4
• Molecular Mass: 154.12014
• Monoisotopic Mass: 154.02660867
• SMILES: c1c(cc(c(c1O)C=O)O)O
• Canonical SMILES: O=Cc1c(O)cc(cc1O)O
• InChI: InChI=1S/C7H6O4/c8-3-5-6(10)1-4(9)2-7(5)11/h1-3,9-11H
• InChIKey: BTQAJGSMXCDDAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trihydroxybenzaldehyde
• IUPAC Traditional name: 2,4,6-trihydroxybenzaldehyde
• Synonyms: Formylphloroglucinol; NSC 38610; Phloroglucinaldehyde; Phloroglucinolcarboxaldehyde; 2,4,6-Trihydroxybenzaldehyde; 2,4,6-Trihydroxybenzaldehyde; 间苯三酚甲醛; 2,4,6-三羟基苯甲醛

Database IDs

• CAS Number: 487-70-7
• EC Number: 207-663-7
• MDL Number: MFCD00003329
• Beilstein Number: 2254429
• PubChem SID: 162240971; 24900385; 24887445
• PubChem CID: 68099

CALCULATED PROPERTIES

• Acid pKa: 7.4808583
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0705683
• LogD (pH = 7.4): 1.8099935
• Log P: 2.0750523
• Molar Refractivity: 38.5847 cm^3
• Polarizability: 14.129611 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 °C (dec.)(lit.); ca 195°C dec.

Safety Information

• Storage Warning: Air Sensitive
• RTECS: CU8440000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• 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: ≥85% (dry substance, T); ≥97%; 95%
• Grade: technical
• Impurities: ~10% free acid; <10% water
• Linear Formula: (HO)3C6H2CHO

DETAILS

Sigma Aldrich - T65404

Packaging
5 g in glass bottle
Application
Reactant involved in the synthesis of biologically active molecules including:
• 2,4,6-trichlorophenyl hydrazones with potential inhibition of protein glycation1
• Esculentoside A derivatives with haemolytic activity and LPS-induced nitric oxide production inhibition2
• α-Nucleophiles for hydrolysis of organophosphorus nerve agents3
• Xanthine oxidase inhibitors4
• Non-complexes Schiff base hydrazones5
• Methylated (±)-epigallocatechin gallate library for anticancer activity studies6

Sigma Aldrich - 79340

Application
Reactant involved in the synthesis of biologically active molecules including:
• 2,4,6-trichlorophenyl hydrazones with potential inhibition of protein glycation1
• Esculentoside A derivatives with haemolytic activity and LPS-induced nitric oxide production inhibition2
• α-Nucleophiles for hydrolysis of organophosphorus nerve agents3
• Xanthine oxidase inhibitors4
• Non-complexes Schiff base hydrazones5
• Methylated (±)-epigallocatechin gallate library for anticancer activity studies6