4-(4-fluoro-3-methylphenyl)butanoic acid

• ChemBase ID: 31398
• Molecular Formular: C11H13FO2
• Molecular Mass: 196.2181232
• Monoisotopic Mass: 196.08995788
• SMILES: c1(c(ccc(c1)CCCC(=O)O)F)C
• Canonical SMILES: OC(=O)CCCc1ccc(c(c1)C)F
• InChI: InChI=1S/C11H13FO2/c1-8-7-9(5-6-10(8)12)3-2-4-11(13)14/h5-7H,2-4H2,1H3,(H,13,14)
• InChIKey: FULMKQGHCXYECN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluoro-3-methylphenyl)butanoic acid
• IUPAC Traditional name: 4-(4-fluoro-3-methylphenyl)butanoic acid
• Synonyms: 4-(4-Fluoro-3-methyl-phenyl)-butyric acid

Database IDs

• CAS Number: 331-43-1
• MDL Number: MFCD07790543
• PubChem SID: 160994705
• PubChem CID: 6497072

CALCULATED PROPERTIES

• Acid pKa: 4.3654923
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9927452
• LogD (pH = 7.4): 0.24189351
• Log P: 3.1562548
• Molar Refractivity: 51.8252 cm^3
• Polarizability: 19.656874 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false