3-chloro-4-ethoxy-5-fluorobenzoic acid

• ChemBase ID: 296815
• Molecular Formular: C9H8ClFO3
• Molecular Mass: 218.6094232
• Monoisotopic Mass: 218.01460002
• SMILES: CCOc1c(cc(cc1Cl)C(=O)O)F
• Canonical SMILES: CCOc1c(F)cc(cc1Cl)C(=O)O
• InChI: InChI=1S/C9H8ClFO3/c1-2-14-8-6(10)3-5(9(12)13)4-7(8)11/h3-4H,2H2,1H3,(H,12,13)
• InChIKey: UZGWOMNUSFRIRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-ethoxy-5-fluorobenzoic acid
• IUPAC Traditional name: 3-chloro-4-ethoxy-5-fluorobenzoic acid
• Synonyms: 3-Chloro-4-ethoxy-5-fluorobenzoic acid, JRD; 3-氯-4-乙氧基-5-氟苯甲酸, JRD

Database IDs

• MDL Number: MFCD09832336
• PubChem SID: 180682346
• PubChem CID: 46737656

CALCULATED PROPERTIES

• Acid pKa: 3.898222
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.969303
• LogD (pH = 7.4): -0.6377968
• Log P: 2.5767121
• Molar Refractivity: 49.5472 cm^3
• Polarizability: 18.775806 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%