2,4-dimethoxybenzaldehyde

• ChemBase ID: 85665
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: O=Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C=O
• InChI: InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-6H,1-2H3
• InChIKey: LWRSYTXEQUUTKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethoxybenzaldehyde
• IUPAC Traditional name: 2,4-dimethoxybenzaldehyd
• Synonyms: 2,4-Dimethoxybenzaldehyde; 2,4-Dimethoxybenzaldehyde; 2,4-二甲氧基苯甲醛

Database IDs

• CAS Number: 613-45-6
• EC Number: 210-342-4
• MDL Number: MFCD00003311
• Beilstein Number: 607989
• PubChem SID: 162072781; 24893407; 24864074
• PubChem CID: 69175
• Chemspider ID: 62390
• Wikipedia Title: 2,4-Dimethoxybenzaldehyde

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3704057
• LogD (pH = 7.4): 1.3704057
• Log P: 1.3704057
• Molar Refractivity: 45.5684 cm^3
• Polarizability: 17.267723 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: insoluble in water
• Apperance: white solid
• Melting Point: 67°C; 67-69 °C(lit.); 67-70 °C; 67-71°C; 69-72°C
• Boiling Point: 165 °C/10 mmHg(lit.); 165°C/10mm; 165°C/10mm; 307.8°C
• Density: 1.114 g/mL

Safety Information

• Storage Warning: Air Sensitive; Irritant
• 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
• Main Hazard: Irritant
• 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% (T); 97%; 98%
• Grade: purum
• Linear Formula: (CH3O)2C6H3CHO

DETAILS

MP Biomedicals - 05206046

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D130400

Packaging
25, 100 g in poly bottle

REFERENCES

• Has been used to protect diols as their cyclic acetals, by azeotroping in the presence of TsOH: J. Am. Chem. Soc., 84, 430 (1962). The products are readily hydrolyzed by acid but are stable to hydrogenolysis conditions (Raney Ni) used to cleave O-benzyl groups: Tetrahedron, 42, 3021 (1986).