3,4-diethoxybenzoic acid

• ChemBase ID: 25754
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: C(=O)(c1cc(c(cc1)OCC)OCC)O
• Canonical SMILES: CCOc1cc(ccc1OCC)C(=O)O
• InChI: InChI=1S/C11H14O4/c1-3-14-9-6-5-8(11(12)13)7-10(9)15-4-2/h5-7H,3-4H2,1-2H3,(H,12,13)
• InChIKey: VVKCVAPLTRZJHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diethoxybenzoic acid
• IUPAC Traditional name: BENZOICACID34diethoxy
• Synonyms: 3,4-Diethoxybenzoic acid; 3,4-Diethoxybenzoic acid; 3,4-二乙氧基苯甲酸

Database IDs

• CAS Number: 5409-31-4
• EC Number: 226-478-2
• MDL Number: MFCD00002504
• Beilstein Number: 2651892
• PubChem SID: 160989061; 24853251
• PubChem CID: 79417

CALCULATED PROPERTIES

• Acid pKa: 4.1382885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.651848
• LogD (pH = 7.4): -1.0453788
• Log P: 2.029102
• Molar Refractivity: 55.7378 cm^3
• Polarizability: 21.401957 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-169 °C(lit.); 167-169°C; 167-169°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%; 99%
• Linear Formula: (C2H5O)2C6H3CO2H

DETAILS

Sigma Aldrich - 221597

Packaging
25 g in glass bottle