butyl 2-chloro-2-fluoroacetate

• ChemBase ID: 98196
• Molecular Formular: C6H10ClFO2
• Molecular Mass: 168.5938032
• Monoisotopic Mass: 168.03533546
• SMILES: O(CCCC)C(=O)C(F)Cl
• Canonical SMILES: CCCCOC(=O)C(Cl)F
• InChI: InChI=1S/C6H10ClFO2/c1-2-3-4-10-6(9)5(7)8/h5H,2-4H2,1H3
• InChIKey: KXGUVXPIYLHEBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2-chloro-2-fluoroacetate
• IUPAC Traditional name: butyl 2-chloro-2-fluoroacetate
• Synonyms: Butyl chlorofluoroacetate

Database IDs

• MDL Number: MFCD01862020
• PubChem SID: 162084649
• PubChem CID: 2773443

CALCULATED PROPERTIES

• Acid pKa: 18.939497
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0945485
• LogD (pH = 7.4): 2.0945485
• Log P: 2.0945485
• Molar Refractivity: 36.3437 cm^3
• Polarizability: 14.28976 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 136-140°C

Safety Information

• Storage Warning: Flammable