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

• ChemBase ID: 151067
• Molecular Formular: C7H4F4O4
• Molecular Mass: 228.0978728
• Monoisotopic Mass: 228.00457149
• SMILES: c1(c(c(c(c(c1F)F)O)F)F)C(=O)O.O
• Canonical SMILES: Fc1c(O)c(F)c(c(c1F)C(=O)O)F.O
• InChI: InChI=1S/C7H2F4O3.H2O/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10;/h12H,(H,13,14);1H2
• InChIKey: BTXKLSXOHABRQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetrafluoro-4-hydroxybenzoic acid hydrate
• IUPAC Traditional name: 2,3,5,6-tetrafluoro-4-hydroxybenzoic acid hydrate
• Synonyms: 2,3,5,6-Tetrafluoro-4-hydroxybenzoic acid hydrate; 2,3,5,6-四氟-4-羟基苯甲酸 水合物

Database IDs

• CAS Number: 207738-02-1
• MDL Number: MFCD00167247
• PubChem SID: 162245226; 24862367
• PubChem CID: 13587848

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: 104-107 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Linear Formula: HOC6F4CO2H · xH2O

DETAILS

Sigma Aldrich - 363855

Packaging
5 g in glass bottle