4-fluorobenzene-1,2-dicarboxylic acid

• ChemBase ID: 99847
• Molecular Formular: C8H5FO4
• Molecular Mass: 184.1213032
• Monoisotopic Mass: 184.01718686
• SMILES: O=C(c1c(cc(cc1)F)C(=O)O)O
• Canonical SMILES: Fc1ccc(c(c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C8H5FO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,(H,10,11)(H,12,13)
• InChIKey: OMCXTFVBNCFZMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluorobenzene-1,2-dicarboxylic acid
• IUPAC Traditional name: 4-fluorobenzene-1,2-dicarboxylic acid
• Synonyms: 4-Fluorophthalic acid; 4-Fluorophthalic acid; 4-氟邻苯二甲酸

Database IDs

• CAS Number: 320-97-8
• MDL Number: MFCD06208213
• PubChem SID: 162086094
• PubChem CID: 15312

CALCULATED PROPERTIES

• Acid pKa: 2.7614226
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5692723
• LogD (pH = 7.4): -4.0099196
• Log P: 1.4311136
• Molar Refractivity: 40.7868 cm^3
• Polarizability: 14.919948 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C; 154-158°C
• Hydrophobicity(logP): 0.884

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%; 98%