2-(ethoxycarbonyl)(2H4)benzoic acid

• ChemBase ID: 174736
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: c1ccc(c(c1)C(=O)OCC)C(=O)O
• Canonical SMILES: CCOC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C10H10O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h3-6H,2H2,1H3,(H,11,12)
• InChIKey: YWWHKOHZGJFMIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethoxycarbonyl)(^2H₄)benzoic acid
• IUPAC Traditional name: 2-(ethoxycarbonyl)(^2H₄)benzoic acid
• Synonyms: Ethyl 2-Carboxybenzoate-d4; Phthalic Acid-d4 Monoethyl Ester; 1,2-(Benzene-d4)dicarboxylic Acid Monoethyl Ester; 1,2-(Benzene-d4)dicarboxylic Acid 1-Ethyl Ester; MEP-d4; Monoethyl Phthalate-d4

Database IDs

• CAS Number: 1219806-03-7
• PubChem SID: 164230646
• PubChem CID: 71750793

CALCULATED PROPERTIES

• Acid pKa: 3.0847783
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.39361116
• LogD (pH = 7.4): -1.4725062
• Log P: 1.9911137
• Molar Refractivity: 50.0881 cm^3
• Polarizability: 18.989864 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M542582

Labelled Phthalate metabolite.

REFERENCES

• Engel, S., et al.: NeuroToxicol., 30, 522 (2009)
• Aylward, L., et al.: Reg. Toxicol. Pharmacol., 55, 259 (2009)
• Blair, J., et al.: Environ., Sci. Technol., 43, 6262 (2009)