5-bromo-4-chloro-4,5,5-trifluoropentanoic acid

• ChemBase ID: 11838
• Molecular Formular: C5H5BrClF3O2
• Molecular Mass: 269.4442096
• Monoisotopic Mass: 267.91135374
• SMILES: C(=O)(CCC(C(F)(F)Br)(F)Cl)O
• Canonical SMILES: OC(=O)CCC(C(Br)(F)F)(Cl)F
• InChI: InChI=1S/C5H5BrClF3O2/c6-5(9,10)4(7,8)2-1-3(11)12/h1-2H2,(H,11,12)
• InChIKey: FLKLWPCROADJHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-chloro-4,5,5-trifluoropentanoic acid
• IUPAC Traditional name: 5-bromo-4-chloro-4,5,5-trifluoropentanoic acid
• Synonyms: 5-Bromo-4-chloro-4,5,5-trifluoropentanoic acid; 5-Bromo-4-chloro-4,5,5-trifluoropentanoic acid 97%

Database IDs

• CAS Number: 232602-79-8
• MDL Number: MFCD00153680
• PubChem SID: 160975145
• PubChem CID: 2736239

CALCULATED PROPERTIES

• Acid pKa: 2.9071722
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.15367892
• LogD (pH = 7.4): -1.091921
• Log P: 2.3927064
• Molar Refractivity: 40.2983 cm^3
• Polarizability: 15.477418 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant; IRRITANT, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 97%