methyl 5-formyl-2-methoxybenzoate

• ChemBase ID: 796743
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: c1(C(=O)OC)c(ccc(c1)C=O)OC
• Canonical SMILES: O=Cc1ccc(c(c1)C(=O)OC)OC
• InChI: InChI=1S/C10H10O4/c1-13-9-4-3-7(6-11)5-8(9)10(12)14-2/h3-6H,1-2H3
• InChIKey: CNRMXICSYWVJRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-formyl-2-methoxybenzoate
• IUPAC Traditional name: methyl 5-formyl-2-methoxybenzoate
• Synonyms: Methyl 5-forMyl-2-Methoxybenzoate

Database IDs

• CAS Number: 78515-16-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5315539
• LogD (pH = 7.4): 1.5315539
• Log P: 1.5315539
• Molar Refractivity: 51.1305 cm^3
• Polarizability: 19.201115 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%