2,6-diethoxybenzoic acid

• ChemBase ID: 144796
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: CCOc1cccc(c1C(=O)O)OCC
• Canonical SMILES: CCOc1cccc(c1C(=O)O)OCC
• InChI: InChI=1S/C11H14O4/c1-3-14-8-6-5-7-9(15-4-2)10(8)11(12)13/h5-7H,3-4H2,1-2H3,(H,12,13)
• InChIKey: XUIVSLVJEQVKLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diethoxybenzoic acid
• IUPAC Traditional name: 2,6-diethoxybenzoic acid
• Synonyms: 2,6-Diethoxybenzoic acid; 2,6-二乙氧基苯甲酸

Database IDs

• CAS Number: 82935-36-2
• MDL Number: MFCD00156982
• PubChem SID: 162239008; 24877599
• PubChem CID: 3431853

CALCULATED PROPERTIES

• Acid pKa: 3.374574
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0827659
• LogD (pH = 7.4): -1.3801012
• Log P: 2.029102
• Molar Refractivity: 55.7378 cm^3
• Polarizability: 21.40529 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-135 °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: (C2H5O)2C6H3CO2H

DETAILS

Sigma Aldrich - 528595

Packaging
1 g in glass bottle