3-fluoro-4-(methoxycarbonyl)benzoic acid

• ChemBase ID: 240735
• Molecular Formular: C9H7FO4
• Molecular Mass: 198.1478832
• Monoisotopic Mass: 198.03283692
• SMILES: c1(c(cc(C(=O)O)cc1)F)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1F)C(=O)O
• InChI: InChI=1S/C9H7FO4/c1-14-9(13)6-3-2-5(8(11)12)4-7(6)10/h2-4H,1H3,(H,11,12)
• InChIKey: BHCZVQVKEQQOAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20639684
• PubChem SID: 164296645
• PubChem CID: 59295087

CALCULATED PROPERTIES

• Acid pKa: 3.33454
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3730208
• LogD (pH = 7.4): -1.6415453
• Log P: 1.7770076
• Molar Refractivity: 45.5559 cm^3
• Polarizability: 16.944126 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.77

Product Information

• Purity: 95%