3-fluoro-4-(1H-pyrrol-1-yl)benzoic acid

• ChemBase ID: 270572
• Molecular Formular: C11H8FNO2
• Molecular Mass: 205.1851232
• Monoisotopic Mass: 205.05390672
• SMILES: n1(c2c(cc(C(=O)O)cc2)F)cccc1
• Canonical SMILES: Fc1cc(ccc1n1cccc1)C(=O)O
• InChI: InChI=1S/C11H8FNO2/c12-9-7-8(11(14)15)3-4-10(9)13-5-1-2-6-13/h1-7H,(H,14,15)
• InChIKey: ATFCCZZCELDWDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(1H-pyrrol-1-yl)benzoic acid
• IUPAC Traditional name: 3-fluoro-4-(pyrrol-1-yl)benzoic acid
• Synonyms: 3-fluoro-4-(1H-pyrrol-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD17480428
• PubChem SID: 164326482
• PubChem CID: 50990512

CALCULATED PROPERTIES

• Acid pKa: 4.393201
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0788583
• LogD (pH = 7.4): -0.7066179
• Log P: 2.2172
• Molar Refractivity: 63.283 cm^3
• Polarizability: 20.316805 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254°C
• Hydrophobicity(logP): 3.389

Product Information

• Purity: 95%