3,5-diethoxybenzoic acid

• ChemBase ID: 145978
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: CCOc1cc(cc(c1)OCC)C(=O)O
• Canonical SMILES: CCOc1cc(OCC)cc(c1)C(=O)O
• InChI: InChI=1S/C11H14O4/c1-3-14-9-5-8(11(12)13)6-10(7-9)15-4-2/h5-7H,3-4H2,1-2H3,(H,12,13)
• InChIKey: FCSNGXDTYSQXPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diethoxybenzoic acid
• IUPAC Traditional name: 3,5-diethoxybenzoic acid
• Synonyms: 3,5-Diethoxybenzoic acid; 3,5-二乙氧基苯甲酸

Database IDs

• CAS Number: 124480-95-1
• MDL Number: MFCD02063084
• PubChem SID: 24877597; 162240178
• PubChem CID: 721136

CALCULATED PROPERTIES

• Acid pKa: 3.602143
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13581167
• LogD (pH = 7.4): -1.3131884
• Log P: 2.029102
• Molar Refractivity: 55.7378 cm^3
• Polarizability: 21.401028 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-109 °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: 98%
• Linear Formula: (C2H5O)2C6H3CO2H

DETAILS

Sigma Aldrich - 528560

Packaging
1 g in glass bottle