5-ethoxy-2-hydroxybenzoic acid

• ChemBase ID: 139166
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: CCOc1ccc(c(c1)C(=O)O)O
• Canonical SMILES: CCOc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C9H10O4/c1-2-13-6-3-4-8(10)7(5-6)9(11)12/h3-5,10H,2H2,1H3,(H,11,12)
• InChIKey: ZZKFPIOJAOEMQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-2-hydroxybenzoic acid
• IUPAC Traditional name: 5-ethoxy-2-hydroxybenzoic acid
• Synonyms: 5-Ethoxysalicylic acid; 5-乙氧基水杨酸

Database IDs

• CAS Number: 14160-71-5
• EC Number: 238-004-1
• MDL Number: MFCD00016503
• PubChem SID: 162233414; 24880440
• PubChem CID: 84229

CALCULATED PROPERTIES

• Acid pKa: 2.5216048
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6948536
• LogD (pH = 7.4): -1.3340487
• Log P: 2.1764002
• Molar Refractivity: 46.5069 cm^3
• Polarizability: 17.6755 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-163 °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