3-ethoxy-2,6-difluorobenzoic acid

• ChemBase ID: 244340
• Molecular Formular: C9H8F2O3
• Molecular Mass: 202.1548264
• Monoisotopic Mass: 202.04415056
• SMILES: c1(c(c(ccc1F)OCC)F)C(=O)O
• Canonical SMILES: CCOc1ccc(c(c1F)C(=O)O)F
• InChI: InChI=1S/C9H8F2O3/c1-2-14-6-4-3-5(10)7(8(6)11)9(12)13/h3-4H,2H2,1H3,(H,12,13)
• InChIKey: JOQRIDVHSRHQMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-2,6-difluorobenzoic acid
• IUPAC Traditional name: 3-ethoxy-2,6-difluorobenzoic acid
• Synonyms: 3-ethoxy-2,6-difluorobenzoic acid; 3-Ethoxy-2,6-difluorobenzoic acid, JRD; 3-乙氧基-2,6-二氟苯甲酸, JRD

Database IDs

• MDL Number: MFCD11519368
• PubChem SID: 164300250
• PubChem CID: 18444708

CALCULATED PROPERTIES

• Acid pKa: 2.274341
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9353808
• LogD (pH = 7.4): -1.4032336
• Log P: 2.1153693
• Molar Refractivity: 44.9588 cm^3
• Polarizability: 16.621632 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.972

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: 95%; 97%