1,4-dimethyl 2-hydroxybenzene-1,4-dicarboxylate

• ChemBase ID: 54191
• Molecular Formular: C10H10O5
• Molecular Mass: 210.1834
• Monoisotopic Mass: 210.05282342
• SMILES: c1c(cc(c(c1)C(=O)OC)O)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)O)C(=O)OC
• InChI: InChI=1S/C10H10O5/c1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2/h3-5,11H,1-2H3
• InChIKey: CJOJIAKIRLKBOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl 2-hydroxybenzene-1,4-dicarboxylate
• IUPAC Traditional name: 1,4-dimethyl 2-hydroxybenzene-1,4-dicarboxylate
• Synonyms: 2-Hydroxy-terephthalic acid dimethyl ester; Dimethyl 2-hydroxyterephthalate

Database IDs

• CAS Number: 6342-72-9
• MDL Number: MFCD08445666
• PubChem SID: 162058954
• PubChem CID: 240439

CALCULATED PROPERTIES

• Acid pKa: 9.389843
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3265789
• LogD (pH = 7.4): 2.3222506
• Log P: 2.3266344
• Molar Refractivity: 52.0895 cm^3
• Polarizability: 19.866825 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%