4-fluoro-3-[(propan-2-yloxy)methyl]benzoic acid

• ChemBase ID: 283945
• Molecular Formular: C11H13FO3
• Molecular Mass: 212.2175232
• Monoisotopic Mass: 212.0848725
• SMILES: c1(cc(C(=O)O)ccc1F)COC(C)C
• Canonical SMILES: CC(OCc1cc(ccc1F)C(=O)O)C
• InChI: InChI=1S/C11H13FO3/c1-7(2)15-6-9-5-8(11(13)14)3-4-10(9)12/h3-5,7H,6H2,1-2H3,(H,13,14)
• InChIKey: VDAAMTSUFBSDMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-[(propan-2-yloxy)methyl]benzoic acid
• IUPAC Traditional name: 4-fluoro-3-(isopropoxymethyl)benzoic acid
• Synonyms: 4-fluoro-3-[(propan-2-yloxy)methyl]benzoic acid

Database IDs

• MDL Number: MFCD17287515
• PubChem SID: 180669476
• PubChem CID: 54595808

CALCULATED PROPERTIES

• Acid pKa: 4.166322
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0720818
• LogD (pH = 7.4): -0.63339585
• Log P: 2.4226904
• Molar Refractivity: 54.2651 cm^3
• Polarizability: 20.433596 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 2.622

Product Information

• Purity: 95%