2,3-dihydroxybenzaldehyde

• ChemBase ID: 104924
• Molecular Formular: C7H6O3
• Molecular Mass: 138.12074
• Monoisotopic Mass: 138.03169405
• SMILES: Oc1cccc(C=O)c1O
• Canonical SMILES: O=Cc1cccc(c1O)O
• InChI: InChI=1S/C7H6O3/c8-4-5-2-1-3-6(9)7(5)10/h1-4,9-10H
• InChIKey: IXWOUPGDGMCKGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxybenzaldehyde
• IUPAC Traditional name: 2,3-dihydroxybenzaldehyde
• Synonyms: 2,3-Dihydroxybenzaldehyde; o-Pyrocatechualdehyde (6CI,8CI); 1,2-Dihydroxy-3-formylbenzene; 3-Formyl-1,2-benzenediol; 3-Hydroxysalicylaldehyde; 5,6-Dihydroxybenzaldehyde; 2,3-DIHYDROXYBENZALDEHYDE; 2,3-二羟基苯甲醛

Database IDs

• CAS Number: 24677-78-9
• EC Number: 246-398-1
• MDL Number: MFCD00003324
• Beilstein Number: 2041781
• PubChem SID: 162093341; 24851400
• PubChem CID: 90579

CALCULATED PROPERTIES

• Acid pKa: 8.492847
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7281796
• LogD (pH = 7.4): 1.6951602
• Log P: 1.7286175
• Molar Refractivity: 36.6038 cm^3
• Polarizability: 13.466024 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-108 °C; 104-108 °C(lit.); 106-109°C

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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
• 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% (HPLC); 97%
• Grade: purum
• Impurities: ≤1% free acid
• Linear Formula: (HO)2C6H3CHO

DETAILS

MP Biomedicals - 05210797

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 189839

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - D451010

2,3-disubstituted benzaldehyde.