3,5-bis(ethoxycarbonyl)benzoic acid

• ChemBase ID: 151381
• Molecular Formular: C13H14O6
• Molecular Mass: 266.24666
• Monoisotopic Mass: 266.07903817
• SMILES: CCOC(=O)c1cc(cc(c1)C(=O)OCC)C(=O)O
• Canonical SMILES: CCOC(=O)c1cc(cc(c1)C(=O)OCC)C(=O)O
• InChI: InChI=1S/C13H14O6/c1-3-18-12(16)9-5-8(11(14)15)6-10(7-9)13(17)19-4-2/h5-7H,3-4H2,1-2H3,(H,14,15)
• InChIKey: GAVXMTRMXPWCCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(ethoxycarbonyl)benzoic acid
• IUPAC Traditional name: 3,5-bis(ethoxycarbonyl)benzoic acid
• Synonyms: Diethyl 5-carboxyisophthalate; Diethyl 1,3,5-benzenetricarboxylate; 5-羧基间苯二甲酸二乙酯; 1,3,5-苯三羧酸二乙酯

Database IDs

• CAS Number: 4105-93-5
• MDL Number: MFCD00274230
• PubChem SID: 162245535; 24868138
• PubChem CID: 5079721

CALCULATED PROPERTIES

• Acid pKa: 3.618083
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.473488
• LogD (pH = 7.4): -0.98524487
• Log P: 2.3513985
• Molar Refractivity: 66.862 cm^3
• Polarizability: 25.2918 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-154 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Linear Formula: HO2CC6H3(CO2C2H5)2

DETAILS

Sigma Aldrich - 444707

Packaging
5 g in glass bottle