3-fluoro-4-(morpholin-4-yl)benzoic acid

• ChemBase ID: 271603
• Molecular Formular: C11H12FNO3
• Molecular Mass: 225.2162832
• Monoisotopic Mass: 225.08012147
• SMILES: c1(N2CCOCC2)c(cc(C(=O)O)cc1)F
• Canonical SMILES: Fc1cc(ccc1N1CCOCC1)C(=O)O
• InChI: InChI=1S/C11H12FNO3/c12-9-7-8(11(14)15)1-2-10(9)13-3-5-16-6-4-13/h1-2,7H,3-6H2,(H,14,15)
• InChIKey: WDOYQIXUKGKGHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(morpholin-4-yl)benzoic acid
• IUPAC Traditional name: 3-fluoro-4-(morpholin-4-yl)benzoic acid
• Synonyms: 3-fluoro-4-(morpholin-4-yl)benzoic acid

Database IDs

• MDL Number: MFCD11156507
• PubChem SID: 164327513
• PubChem CID: 12109595

CALCULATED PROPERTIES

• Acid pKa: 4.393944
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.52590024
• LogD (pH = 7.4): -1.2295897
• Log P: 1.663074
• Molar Refractivity: 57.0337 cm^3
• Polarizability: 20.901854 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 1.768

Product Information

• Purity: 95%