butyl 2-fluoroacetate

• ChemBase ID: 8591
• Molecular Formular: C6H11FO2
• Molecular Mass: 134.1487432
• Monoisotopic Mass: 134.07430781
• SMILES: O=C(CF)OCCCC
• Canonical SMILES: CCCCOC(=O)CF
• InChI: InChI=1S/C6H11FO2/c1-2-3-4-9-6(8)5-7/h2-5H2,1H3
• InChIKey: FZXXGBGMLALCIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2-fluoroacetate
• IUPAC Traditional name: butyl 2-fluoroacetate
• Synonyms: n-Butyl fluoroacetate; n-Butyl fluoroacetate 98%

Database IDs

• CAS Number: 371-49-3
• MDL Number: MFCD00042194
• PubChem SID: 160971898
• PubChem CID: 67790

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.320291
• LogD (pH = 7.4): 1.320291
• Log P: 1.320291
• Molar Refractivity: 31.2965 cm^3
• Polarizability: 12.341797 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 154°C
• Density: 1.020

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: 98%