benzyl 2-chloro-2-fluoroacetate

• ChemBase ID: 8577
• Molecular Formular: C9H8ClFO2
• Molecular Mass: 202.6100232
• Monoisotopic Mass: 202.0196854
• SMILES: O=C(OCc1ccccc1)C(F)Cl
• Canonical SMILES: FC(C(=O)OCc1ccccc1)Cl
• InChI: InChI=1S/C9H8ClFO2/c10-8(11)9(12)13-6-7-4-2-1-3-5-7/h1-5,8H,6H2
• InChIKey: MWMVSSKZRABAIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-chloro-2-fluoroacetate
• IUPAC Traditional name: benzyl 2-chloro-2-fluoroacetate
• Synonyms: Benzyl chlorofluoroacetate 97%; Benzyl chlorofluoroacetate

Database IDs

• CAS Number: 243659-11-2
• MDL Number: MFCD01862039
• PubChem SID: 160971884
• PubChem CID: 2737784

CALCULATED PROPERTIES

• Acid pKa: 18.93927
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4951227
• LogD (pH = 7.4): 2.4951227
• Log P: 2.4951227
• Molar Refractivity: 47.0827 cm^3
• Polarizability: 18.253117 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 125-126°C/15mm
• Refractive Index: 1.5019

Safety Information

• Storage Warning: FLAMMABLE; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%