2,5-dihydroxybenzaldehyde

• ChemBase ID: 78439
• Molecular Formular: C7H6O3
• Molecular Mass: 138.12074
• Monoisotopic Mass: 138.03169405
• SMILES: O=Cc1c(ccc(c1)O)O
• Canonical SMILES: O=Cc1cc(O)ccc1O
• InChI: InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H
• InChIKey: CLFRCXCBWIQVRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dihydroxybenzaldehyde
• IUPAC Traditional name: 2,5-dihydroxybenzaldehyde
• Synonyms: 2,5-DIHYDROXYBENZALDEHYDE; 2,5-Dihydroxybenzaldehyde; 5-Hydroxysalicylaldehyde; Formylhydroquinone; NSC 72387; Gentisaldehyde; 2-Formylhydroquinone; 2-Formylbenzene-1,4-diol; 2,5-Dihydroxybenzaldehyde 98%; 龙胆醛; 2,5-二羟基苯甲醛

Database IDs

• CAS Number: 1194-98-5
• EC Number: 214-789-6
• MDL Number: MFCD00003333
• Beilstein Number: 1363961
• PubChem SID: 162043206; 24893347
• PubChem CID: 70949

CALCULATED PROPERTIES

• Acid pKa: 8.762912
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.728382
• LogD (pH = 7.4): 1.7102981
• Log P: 1.7286175
• Molar Refractivity: 36.6038 cm^3
• Polarizability: 13.463776 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Brownish Green Solid; Powder
• Melting Point: 93-95°C; 97-101°C; 97-103°C; 97-99 °C(lit.)

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• Storage Warning: Air Sensitive; Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/37/38-43
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 98%; 98+%
• Linear Formula: (HO)2C6H3CHO

DETAILS

MP Biomedicals - 05213026

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D108200

Packaging
5, 25 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. D108200.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

• Has been converted conveniently in 4 steps to 4,7-dibenzyloxyindole via the Nenitzescu indole synthesis (Henry reaction with Nitromethane, A11806). The product is a precursor of pyrroloquinoline alkaloids: Synlett, 755 (1993).