2-fluoro-4-propoxybenzoic acid

• ChemBase ID: 100386
• Molecular Formular: C10H11FO3
• Molecular Mass: 198.1909432
• Monoisotopic Mass: 198.06922243
• SMILES: O=C(c1c(cc(cc1)OCCC)F)O
• Canonical SMILES: CCCOc1ccc(c(c1)F)C(=O)O
• InChI: InChI=1S/C10H11FO3/c1-2-5-14-7-3-4-8(10(12)13)9(11)6-7/h3-4,6H,2,5H2,1H3,(H,12,13)
• InChIKey: BJNGKZRNUKQAKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-propoxybenzoic acid
• IUPAC Traditional name: 2-fluoro-4-propoxybenzoic acid
• Synonyms: 2-Fluoro-4-propoxybenzoic acid 97%

Database IDs

• MDL Number: MFCD00142920
• PubChem SID: 162086538
• PubChem CID: 2774759

CALCULATED PROPERTIES

• Acid pKa: 3.6116772
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6110978
• LogD (pH = 7.4): -0.84373915
• Log P: 2.4951897
• Molar Refractivity: 49.2664 cm^3
• Polarizability: 18.603504 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant