4-ethoxy-2-hydroxybenzoic acid

• ChemBase ID: 151708
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: CCOc1ccc(c(c1)O)C(=O)O
• Canonical SMILES: CCOc1ccc(c(c1)O)C(=O)O
• InChI: InChI=1S/C9H10O4/c1-2-13-6-3-4-7(9(11)12)8(10)5-6/h3-5,10H,2H2,1H3,(H,11,12)
• InChIKey: DVZPQHRWOUXUPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-2-hydroxybenzoic acid
• IUPAC Traditional name: 4-ethoxy-2-hydroxybenzoic acid
• Synonyms: 4-Ethoxy-2-hydroxybenzoic acid; 4-Ethoxysalicylic acid; 4-乙氧基-2-羟基苯甲酸; 4-乙氧基水杨酸

Database IDs

• CAS Number: 10435-55-9
• EC Number: 233-919-2
• MDL Number: MFCD00016500
• PubChem SID: 162245858; 24847828
• PubChem CID: 82628

CALCULATED PROPERTIES

• Acid pKa: 3.0818064
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.21107225
• LogD (pH = 7.4): -1.2876368
• Log P: 2.1764002
• Molar Refractivity: 46.5069 cm^3
• Polarizability: 17.675856 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-157 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: CH3CH2OC6H3(OH)CO2H

DETAILS

Sigma Aldrich - 128104

Packaging
1, 5 g in glass bottle