4-ethoxy-2,3-difluorobenzoic acid

• ChemBase ID: 99828
• Molecular Formular: C9H8F2O3
• Molecular Mass: 202.1548264
• Monoisotopic Mass: 202.04415056
• SMILES: O=C(c1c(c(c(cc1)OCC)F)F)O
• Canonical SMILES: CCOc1ccc(c(c1F)F)C(=O)O
• InChI: InChI=1S/C9H8F2O3/c1-2-14-6-4-3-5(9(12)13)7(10)8(6)11/h3-4H,2H2,1H3,(H,12,13)
• InChIKey: KMFHBAZUQFJVKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-2,3-difluorobenzoic acid
• IUPAC Traditional name: 4-ethoxy-2,3-difluorobenzoic acid
• Synonyms: 4-Carboxy-2,3-difluorophenetole; 2,3-Difluoro-4-ethoxybenzoic acid; 2,3-Difluoro-4-ethoxybenzoic acid; 4-Ethoxy-2,3-difluorobenzoic acid; 2,3-二氟-4-乙氧基苯甲酸

Database IDs

• CAS Number: 124728-45-6
• MDL Number: MFCD02258849
• PubChem SID: 162086075
• PubChem CID: 2769400

CALCULATED PROPERTIES

• Acid pKa: 3.3136559
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.054518767
• LogD (pH = 7.4): -1.3078033
• Log P: 2.1153693
• Molar Refractivity: 44.9588 cm^3
• Polarizability: 16.618044 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200-203°C

Safety Information

• Storage Warning: Irritant
• 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: 98%