2,5-diethoxybenzoic acid

• ChemBase ID: 144836
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: CCOc1ccc(c(c1)C(=O)O)OCC
• Canonical SMILES: CCOc1ccc(c(c1)C(=O)O)OCC
• InChI: InChI=1S/C11H14O4/c1-3-14-8-5-6-10(15-4-2)9(7-8)11(12)13/h5-7H,3-4H2,1-2H3,(H,12,13)
• InChIKey: JAQYHJDTEZSFIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-diethoxybenzoic acid
• IUPAC Traditional name: 2,5-diethoxybenzoic acid
• Synonyms: 2,5-Diethoxybenzoic acid; 2,5-二乙氧基苯甲酸

Database IDs

• CAS Number: 350997-60-3
• MDL Number: MFCD01993665
• PubChem SID: 24877579; 162239048
• PubChem CID: 1350155

CALCULATED PROPERTIES

• Acid pKa: 3.4533503
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.007373232
• LogD (pH = 7.4): -1.3596979
• Log P: 2.029102
• Molar Refractivity: 55.7378 cm^3
• Polarizability: 21.402306 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-49 °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: 97%
• Linear Formula: (CH3CH2O)2C6H3CO2H

DETAILS

Sigma Aldrich - 528374

Packaging
1, 5 g in glass bottle