methyl 2-(3-formyl-4-hydroxyphenyl)acetate

• ChemBase ID: 797072
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: O(C(=O)Cc1cc(c(cc1)O)C=O)C
• Canonical SMILES: COC(=O)Cc1ccc(c(c1)C=O)O
• InChI: InChI=1S/C10H10O4/c1-14-10(13)5-7-2-3-9(12)8(4-7)6-11/h2-4,6,12H,5H2,1H3
• InChIKey: NUMJEIDLAXIVPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-formyl-4-hydroxyphenyl)acetate
• IUPAC Traditional name: methyl 2-(3-formyl-4-hydroxyphenyl)acetate
• Synonyms: Methyl 2-(3-forMyl-4-hydroxyphenyl)acetate

Database IDs

• CAS Number: 61874-04-2

CALCULATED PROPERTIES

• Acid pKa: 8.365175
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8152374
• LogD (pH = 7.4): 1.771487
• Log P: 1.8158252
• Molar Refractivity: 50.6996 cm^3
• Polarizability: 19.157118 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%