methyl 2-formyl-3,5-dimethoxybenzoate

• ChemBase ID: 147640
• Molecular Formular: C11H12O5
• Molecular Mass: 224.20998
• Monoisotopic Mass: 224.06847348
• SMILES: COc1cc(c(c(c1)OC)C=O)C(=O)OC
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)OC)C=O
• InChI: InChI=1S/C11H12O5/c1-14-7-4-8(11(13)16-3)9(6-12)10(5-7)15-2/h4-6H,1-3H3
• InChIKey: HLWARVBOEGPPGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-formyl-3,5-dimethoxybenzoate
• IUPAC Traditional name: methyl 2-formyl-3,5-dimethoxybenzoate
• Synonyms: Methyl 2-formyl-3,5-dimethoxybenzoate; 2-甲酰基-3,5-二甲氧基苯甲酸甲酯

Database IDs

• CAS Number: 52344-93-1
• MDL Number: MFCD01321304
• PubChem SID: 24871030; 162241827
• PubChem CID: 688335

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3738827
• LogD (pH = 7.4): 1.3738827
• Log P: 1.3738827
• Molar Refractivity: 57.5937 cm^3
• Polarizability: 21.75326 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-110 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Linear Formula: HCOC6H2(OCH3)2CO2CH3

DETAILS

Sigma Aldrich - 474649

Packaging
5 g in glass bottle