2,3,4-trimethoxybenzaldehyde

• ChemBase ID: 69744
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: C(=O)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1ccc(c(c1OC)OC)C=O
• InChI: InChI=1S/C10H12O4/c1-12-8-5-4-7(6-11)9(13-2)10(8)14-3/h4-6H,1-3H3
• InChIKey: UCTUXUGXIFRVGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4-trimethoxybenzaldehyde
• IUPAC Traditional name: 2,3,4-trimethoxybenzaldehyde
• Synonyms: 2,3,4-Trimethoxybenzaldehyde; 2,3,4-Trimethoxybenzaldehyde 97%; 2,3,4-Trimethoxybenzaldehyde; 2,3,4-三甲氧基苯甲醛

Database IDs

• CAS Number: 2103-57-3
• EC Number: 218-271-0
• MDL Number: MFCD00003310
• Beilstein Number: 981091
• PubChem SID: 162035469; 24849197
• PubChem CID: 75006

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2127343
• LogD (pH = 7.4): 1.2127343
• Log P: 1.2127343
• Molar Refractivity: 52.0316 cm^3
• Polarizability: 19.811434 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: methanol: soluble0.1 g/mL, clear
• Melting Point: 38-40 °C(lit.); 38-41 °C; 38-42°C; 38-42°C
• Boiling Point: 168-170 °C/12 mmHg(lit.); 168-170°C/12mm; 168-170°C/12mm
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Refractive Index: 1.5547; n20/D 1.5547(lit.)

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC); 95+%; 97%; 98%; 98+%; 99%
• Grade: purum
• Linear Formula: (CH3O)3C6H2CHO

DETAILS

Sigma Aldrich - 152099

Packaging
10, 50 g in glass bottle

Toronto Research Chemicals - T795685

2,3,4-Trimethoxybenzaldehyde is a trimethoxylated aromatic aldehyde. 2,3,4-Trimethoxybenzaldehyde is an impurity of the anti-anginal drug Trimetazidine (T795610).

REFERENCES

• Medenica, M.B. et al.: J. Chrom. Sci., 46, 430 (2008)