2-fluoro-4-(propan-2-yloxy)benzoic acid

• ChemBase ID: 100387
• Molecular Formular: C10H11FO3
• Molecular Mass: 198.1909432
• Monoisotopic Mass: 198.06922243
• SMILES: O=C(c1c(cc(cc1)OC(C)C)F)O
• Canonical SMILES: CC(Oc1ccc(c(c1)F)C(=O)O)C
• InChI: InChI=1S/C10H11FO3/c1-6(2)14-7-3-4-8(10(12)13)9(11)5-7/h3-6H,1-2H3,(H,12,13)
• InChIKey: LFYMPARUPZDGHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-(propan-2-yloxy)benzoic acid
• IUPAC Traditional name: 2-fluoro-4-isopropoxybenzoic acid
• Synonyms: 2-Fluoro-4-isopropoxybenzoic acid 97%

Database IDs

• MDL Number: MFCD00142916
• PubChem SID: 162086462
• PubChem CID: 2774529

CALCULATED PROPERTIES

• Acid pKa: 3.6080842
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.50168365
• LogD (pH = 7.4): -0.95095897
• Log P: 2.3892424
• Molar Refractivity: 49.1612 cm^3
• Polarizability: 18.60337 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant