2-bromo-3-fluoro-3-methylbutanoic acid

• ChemBase ID: 22279
• Molecular Formular: C5H8BrFO2
• Molecular Mass: 199.0182232
• Monoisotopic Mass: 197.96916972
• SMILES: C(=O)(C(C(C)(C)F)Br)O
• Canonical SMILES: BrC(C(F)(C)C)C(=O)O
• InChI: InChI=1S/C5H8BrFO2/c1-5(2,7)3(6)4(8)9/h3H,1-2H3,(H,8,9)
• InChIKey: ZCKLBZQBSTXFHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-fluoro-3-methylbutanoic acid
• IUPAC Traditional name: 2-bromo-3-fluoro-3-methylbutanoic acid
• Synonyms: 2-Bromo-3-fluoro-3-methylbutyric acid; 2-Bromo-3-fluoro-3-methylbutyric acid; 2-Bromo-3-fluoroisovaleric acid; 2-溴-3-氟异戊酸

Database IDs

• CAS Number: 50884-94-1
• MDL Number: MFCD08704576
• PubChem SID: 160985586
• PubChem CID: 316514

CALCULATED PROPERTIES

• Acid pKa: 3.1527698
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7119399
• LogD (pH = 7.4): -1.843796
• Log P: 1.6095911
• Molar Refractivity: 33.7829 cm^3
• Polarizability: 13.389285 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-55°C; 54-56°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 97%