4-(methoxycarbonyl)benzoate

• ChemBase ID: 795773
• Molecular Formular: C9H7O4-
• Molecular Mass: 179.14948
• Monoisotopic Mass: 179.0344337
• SMILES: O(C(=O)c1ccc(cc1)C(=O)[O-])C
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)[O-]
• InChI: InChI=1S/C9H8O4/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5H,1H3,(H,10,11)/p-1
• InChIKey: REIDAMBAPLIATC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methoxycarbonyl)benzoate
• IUPAC Traditional name: 4-(methoxycarbonyl)benzoate
• Synonyms: Mono-Methyl Terephthalate

Database IDs

• CAS Number: 1679-64-7

CALCULATED PROPERTIES

• Acid pKa: 3.615955
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2456583
• LogD (pH = 7.4): -1.7030994
• Log P: 1.6343057
• Molar Refractivity: 56.1766 cm^3
• Polarizability: 17.048637 Å^3
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%