3-bromo-4-chloro-2,2,3,4,4-pentafluorobutanoic acid

• ChemBase ID: 94170
• Molecular Formular: C4HBrClF5O2
• Molecular Mass: 291.398556
• Monoisotopic Mass: 289.87686005
• SMILES: OC(=O)C(C(F)(Br)C(Cl)(F)F)(F)F
• Canonical SMILES: OC(=O)C(C(C(Cl)(F)F)(Br)F)(F)F
• InChI: InChI=1S/C4HBrClF5O2/c5-3(9,4(6,10)11)2(7,8)1(12)13/h(H,12,13)
• InChIKey: IFQBWLXWJWDSTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-chloro-2,2,3,4,4-pentafluorobutanoic acid
• IUPAC Traditional name: 3-bromo-4-chloro-2,2,3,4,4-pentafluorobutanoic acid
• Synonyms: 3-Bromo-4-chloropentafluorobutyric acid; 3-Bromo-4-chloropentafluorobutyric acid 97%; 3-溴-4-氯五氟丁酸

Database IDs

• CAS Number: 216393-99-6
• MDL Number: MFCD00153071
• PubChem SID: 162080825
• PubChem CID: 2736232

CALCULATED PROPERTIES

• Acid pKa: 1.0695877
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.61008227
• LogD (pH = 7.4): -0.66797715
• Log P: 2.92219
• Molar Refractivity: 35.5598 cm^3
• Polarizability: 13.996916 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 57°C/0.1mm; 57°C/0.1mm

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-23-26-36/37/39-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%