4-(4-fluorophenoxy)butanoic acid

• ChemBase ID: 253635
• Molecular Formular: C10H11FO3
• Molecular Mass: 198.1909432
• Monoisotopic Mass: 198.06922243
• SMILES: C(=O)(O)CCCOc1ccc(F)cc1
• Canonical SMILES: OC(=O)CCCOc1ccc(cc1)F
• InChI: InChI=1S/C10H11FO3/c11-8-3-5-9(6-4-8)14-7-1-2-10(12)13/h3-6H,1-2,7H2,(H,12,13)
• InChIKey: NOAUECWRUPGSOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenoxy)butanoic acid
• IUPAC Traditional name: 4-(4-fluorophenoxy)butanoic acid
• Synonyms: 4-(4-fluorophenoxy)butanoic acid

Database IDs

• CAS Number: 1549-77-5
• MDL Number: MFCD08446938
• PubChem SID: 164309545
• PubChem CID: 12243560

CALCULATED PROPERTIES

• Acid pKa: 3.8786495
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.335653
• LogD (pH = 7.4): -1.2625571
• Log P: 1.9619337
• Molar Refractivity: 48.2766 cm^3
• Polarizability: 18.63014 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.321

Product Information

• Purity: 95%