2,4-diethoxybenzoic acid

• ChemBase ID: 21753
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: c1(c(cc(cc1)OCC)OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(c(c1)OCC)C(=O)O
• InChI: InChI=1S/C11H14O4/c1-3-14-8-5-6-9(11(12)13)10(7-8)15-4-2/h5-7H,3-4H2,1-2H3,(H,12,13)
• InChIKey: UQAATGIOFSGRDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diethoxybenzoic acid
• IUPAC Traditional name: 2,4-diethoxybenzoic acid
• Synonyms: 2,4-Diethoxybenzoic acid; 2,4-Diethoxybenzoic acid; 2,4-二乙氧基苯甲酸

Database IDs

• CAS Number: 19074-30-7
• MDL Number: MFCD03427022
• PubChem SID: 160985060; 24877609
• PubChem CID: 4426314

CALCULATED PROPERTIES

• Acid pKa: 4.0137243
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.53279215
• LogD (pH = 7.4): -1.1220431
• Log P: 2.029102
• Molar Refractivity: 55.7378 cm^3
• Polarizability: 21.402657 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-103 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: (C2H5O)2C6H3CO2H

DETAILS

Sigma Aldrich - 528684

Packaging
1, 5 g in glass bottle