2,3,5,6-tetrafluoro-4-hydroxybenzoic acid

• ChemBase ID: 57334
• Molecular Formular: C7H2F4O3
• Molecular Mass: 210.0825928
• Monoisotopic Mass: 209.9940068
• SMILES: Fc1c(C(=O)O)c(F)c(F)c(c1F)O
• Canonical SMILES: Fc1c(O)c(F)c(c(c1F)C(=O)O)F
• InChI: InChI=1S/C7H2F4O3/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h12H,(H,13,14)
• InChIKey: FTLHGQOBAPTEHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetrafluoro-4-hydroxybenzoic acid
• IUPAC Traditional name: 2,3,5,6-tetrafluoro-4-hydroxybenzoic acid
• Synonyms: 4-Carboxy-2,3,5,6-tetrafluorophenol; 4-Hydroxy-2,3,5,6-tetrafluorobenzoic acid; 2,3,5,6-Tetrafluoro-4-hydroxybenzoic acid; 4-Hydroxy-2,3,5,6-tetrafluorobenzoic acid; 2,3,5,6-Tetrafluoro-4-hydroxybenzoic acid; 4-羟基-2,3,5,6-四氟苯甲酸

Database IDs

• CAS Number: 652-34-6
• MDL Number: MFCD00129952
• Beilstein Number: 986011
• PubChem SID: 162062097
• PubChem CID: 98835

CALCULATED PROPERTIES

• Acid pKa: 2.2181969
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2355046
• LogD (pH = 7.4): -2.6027007
• Log P: 1.8980712
• Molar Refractivity: 36.1607 cm^3
• Polarizability: 12.930037 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-150°C; 148-150°C dec.

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%