2-hydroxy-4,6-dimethoxybenzaldehyde

• ChemBase ID: 74778
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: O(c1cc(c(c(c1)OC)C=O)O)C
• Canonical SMILES: COc1cc(OC)cc(c1C=O)O
• InChI: InChI=1S/C9H10O4/c1-12-6-3-8(11)7(5-10)9(4-6)13-2/h3-5,11H,1-2H3
• InChIKey: FQRQWPNYJOFDLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4,6-dimethoxybenzaldehyde
• IUPAC Traditional name: 2-hydroxy-4,6-dimethoxybenzaldehyde
• Synonyms: 2-Hydroxy-4,6-dimethoxybenzaldehyde; 4,6-Dimethoxy-2-hydroxybenzaldehyde 98%; 2-HYDROXY-4,6-DIMETHOXY BENZALDEHYDE; 2,4-Dimethoxy-6-hydroxybenzaldehyde; 4,6-Dimethoxy-2-hydroxybenzaldehyde; 4,6-Dimethoxysalicylaldehyde; 2,4-二甲氧基-6-羟基苯甲醛; 4,6-二甲氧基-2-羟基苯甲醛; 4,6-二甲氧基水杨醛

Database IDs

• CAS Number: 708-76-9
• EC Number: 211-904-1
• MDL Number: MFCD00003328
• Beilstein Number: 1241679
• PubChem SID: 24864205; 24848366; 162039696
• PubChem CID: 69725

CALCULATED PROPERTIES

• Acid pKa: 8.388229
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7162833
• LogD (pH = 7.4): 1.6747164
• Log P: 1.7168403
• Molar Refractivity: 47.5493 cm^3
• Polarizability: 17.9117 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-64°C; 68-70 °C(lit.); 68-72 °C

Safety Information

• Storage Warning: Harmful/Store Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 98%
• Grade: purum
• Linear Formula: HOC6H2(OCH3)2CHO

DETAILS

MP Biomedicals - 05224938

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 138797

Packaging
1 g in glass bottle
250 mg in glass bottle