methyl 4-hydroxy(2H4)benzoate

• ChemBase ID: 174109
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: c1c(ccc(c1)C(=O)OC)O
• Canonical SMILES: COC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3
• InChIKey: LXCFILQKKLGQFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy(^2H₄)benzoate
• IUPAC Traditional name: methyl 4-hydroxy(^2H₄)benzoate
• Synonyms: 4-Hydroxybenzoic Acid-d4 Methyl Ester; 4-Carbomethoxyphenol-d4; 4-Methoxycarbonylphenol-d4; 4-Hydroxymethylbenzoate-d4; Danisol M-d4; E 218-d4; Killitol-d4; Maseptol-d4; Mekkings M-d4; Metaben-d4; Metagin-d4; Paridol-d4; Preserval-d4; Solbrol-d4; Methyl Paraben-d4

Database IDs

• CAS Number: 362049-51-2
• PubChem SID: 164230019
• PubChem CID: 71750518

CALCULATED PROPERTIES

• Acid pKa: 8.503116
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6727294
• LogD (pH = 7.4): 1.6404235
• Log P: 1.6731575
• Molar Refractivity: 40.0642 cm^3
• Polarizability: 15.394193 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 125-127°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M325663

Labelled Methylparaben (M325660). It is used as preservative in foods, beverages and cosmetics.

REFERENCES

• Goodwin, M., et al.: Science, 203, 559 (1979)