2-(2-ethoxy-3,5-difluorophenyl)acetic acid

• ChemBase ID: 296689
• Molecular Formular: C10H10F2O3
• Molecular Mass: 216.1814064
• Monoisotopic Mass: 216.05980062
• SMILES: CCOc1c(cc(cc1F)F)CC(=O)O
• Canonical SMILES: CCOc1c(CC(=O)O)cc(cc1F)F
• InChI: InChI=1S/C10H10F2O3/c1-2-15-10-6(4-9(13)14)3-7(11)5-8(10)12/h3,5H,2,4H2,1H3,(H,13,14)
• InChIKey: NVCUEIFWLPGJTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxy-3,5-difluorophenyl)acetic acid
• IUPAC Traditional name: (2-ethoxy-3,5-difluorophenyl)acetic acid
• Synonyms: 2-Ethoxy-3,5-difluorophenylacetic acid, JRD; 2-乙氧基-3,5-二氟苯乙酸, JRD

Database IDs

• MDL Number: MFCD09258720
• PubChem SID: 180682220
• PubChem CID: 46737636

CALCULATED PROPERTIES

• Acid pKa: 3.4202356
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.027323464
• LogD (pH = 7.4): -1.3021766
• Log P: 2.0955346
• Molar Refractivity: 49.0102 cm^3
• Polarizability: 18.44024 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• 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%