3,4,5-triethoxybenzoic acid

• ChemBase ID: 136839
• Molecular Formular: C13H18O5
• Molecular Mass: 254.27902
• Monoisotopic Mass: 254.11542368
• SMILES: CCOc1cc(cc(c1OCC)OCC)C(=O)O
• Canonical SMILES: CCOc1c(OCC)cc(cc1OCC)C(=O)O
• InChI: InChI=1S/C13H18O5/c1-4-16-10-7-9(13(14)15)8-11(17-5-2)12(10)18-6-3/h7-8H,4-6H2,1-3H3,(H,14,15)
• InChIKey: YCENSLDYFDZUMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-triethoxybenzoic acid
• IUPAC Traditional name: 3,4,5-triethoxybenzoic acid
• Synonyms: 3,4,5-Triethoxybenzoic acid; 3,4,5-三乙氧基苯甲酸

Database IDs

• CAS Number: 6970-19-0
• EC Number: 230-192-3
• MDL Number: MFCD00002505
• Beilstein Number: 2659063
• PubChem SID: 162231107; 24855758
• PubChem CID: 81432

CALCULATED PROPERTIES

• Acid pKa: 3.913564
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6356147
• LogD (pH = 7.4): -0.978292
• Log P: 2.2282388
• Molar Refractivity: 66.9496 cm^3
• Polarizability: 25.779522 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112 °C(lit.); 110-113°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98+%
• Linear Formula: (C2H5O)3C6H2CO2H