2,4-dihydroxybenzaldehyde

• ChemBase ID: 75689
• Molecular Formular: C7H6O3
• Molecular Mass: 138.12074
• Monoisotopic Mass: 138.03169405
• SMILES: O=Cc1c(cc(cc1)O)O
• Canonical SMILES: O=Cc1ccc(cc1O)O
• InChI: InChI=1S/C7H6O3/c8-4-5-1-2-6(9)3-7(5)10/h1-4,9-10H
• InChIKey: IUNJCFABHJZSKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dihydroxybenzaldehyde
• IUPAC Traditional name: 2,4-dihydroxybenzaldehyde
• Synonyms: β-Resorcylaldehyde; 2,4-Dihydroxybenzaldehyde; 2,4-Dihydroxybenzenecarbonal; 2,4-Dihydroxybezaldehyde; 2,4-Dihydroxysalicylaldehyde; 4-Formylresorcinol; 4-Hydroxysalicylaldehyde; 6-Formylresorcinol; NC 012; NSC 8690; β-Resorcaldehyde; β-Resorcinaldehyde; β-Resorcylic Aldehyde; 2,4-Dihydroxybenzaldehyde; beta-Resorcylaldehyde; 雷琐醛; 2,4-二羟基苯甲醛

Database IDs

• CAS Number: 95-01-2
• EC Number: 202-383-1
• MDL Number: MFCD00011686
• Beilstein Number: 878548
• Merck Index: 148156
• PubChem SID: 24850248; 24863366; 162040607
• PubChem CID: 7213

CALCULATED PROPERTIES

• Acid pKa: 7.390556
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7231028
• LogD (pH = 7.4): 1.4218413
• Log P: 1.7286175
• Molar Refractivity: 36.6038 cm^3
• Polarizability: 13.464043 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethyl Acetate
• Apperance: Pale Orange Solid
• Melting Point: 134-137 °C; 134-138°C; 135-137 °C(lit.); 135-137°C; 136-138°C
• Boiling Point: 220°C/22mm; 220-228 °C/22 mmHg(lit.); 220-228°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Air Sensitive; Irritant
• RTECS: VH3600000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC); 98%
• Grade: purum
• Linear Formula: (HO)2C6H3CHO
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 168637

Packaging
25, 100 g in poly bottle

Toronto Research Chemicals - D450995

A resorcinol (R144700) derivative with potent antioxidative and antibacterial activity.

REFERENCES

• Ahn, E. et al.: Han'guk Eungyong Sangmyong Hwahakhoeji, 50, 358 (2007)
• Friedman, M. et al.: J. Food. Prot., 66, 1811 (2007)