4-fluoro-3-propanoylbenzoic acid

• ChemBase ID: 243810
• Molecular Formular: C10H9FO3
• Molecular Mass: 196.1750632
• Monoisotopic Mass: 196.05357237
• SMILES: c1(cc(C(=O)O)ccc1F)C(=O)CC
• Canonical SMILES: CCC(=O)c1cc(ccc1F)C(=O)O
• InChI: InChI=1S/C10H9FO3/c1-2-9(12)7-5-6(10(13)14)3-4-8(7)11/h3-5H,2H2,1H3,(H,13,14)
• InChIKey: HJFDGBROCIOCHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-propanoylbenzoic acid
• IUPAC Traditional name: 4-fluoro-3-propanoylbenzoic acid
• Synonyms: 4-fluoro-3-propanoylbenzoic acid

Database IDs

• MDL Number: MFCD20659028
• PubChem SID: 164299720
• PubChem CID: 59694496

CALCULATED PROPERTIES

• Acid pKa: 4.0753617
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.59443796
• LogD (pH = 7.4): -1.0825491
• Log P: 2.031714
• Molar Refractivity: 48.5603 cm^3
• Polarizability: 17.996208 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.853

Product Information

• Purity: 95%