2-ethoxy-3-fluorobenzoic acid

• ChemBase ID: 285035
• Molecular Formular: C9H9FO3
• Molecular Mass: 184.1643632
• Monoisotopic Mass: 184.05357237
• SMILES: c1(c(c(F)ccc1)OCC)C(=O)O
• Canonical SMILES: CCOc1c(F)cccc1C(=O)O
• InChI: InChI=1S/C9H9FO3/c1-2-13-8-6(9(11)12)4-3-5-7(8)10/h3-5H,2H2,1H3,(H,11,12)
• InChIKey: SZLUDJWZMVNQHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-3-fluorobenzoic acid
• IUPAC Traditional name: 2-ethoxy-3-fluorobenzoic acid
• Synonyms: 2-ethoxy-3-fluorobenzoic acid

Database IDs

• MDL Number: MFCD16836018
• PubChem SID: 180670566
• PubChem CID: 56828616

CALCULATED PROPERTIES

• Acid pKa: 3.4018676
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.11312086
• LogD (pH = 7.4): -1.4297756
• Log P: 1.9726673
• Molar Refractivity: 44.7424 cm^3
• Polarizability: 16.786875 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): 2.105

Product Information

• Purity: 95%