2-chloroprop-2-en-1-yl 2-fluoro-2-oxoacetate

• ChemBase ID: 136644
• Molecular Formular: C5H4ClFO3
• Molecular Mass: 166.5348632
• Monoisotopic Mass: 165.98329989
• SMILES: C=C(COC(=O)C(=O)F)Cl
• Canonical SMILES: ClC(=C)COC(=O)C(=O)F
• InChI: InChI=1S/C5H4ClFO3/c1-3(6)2-10-5(9)4(7)8/h1-2H2
• InChIKey: VFJFFZOLHSXKOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroprop-2-en-1-yl 2-fluoro-2-oxoacetate
• IUPAC Traditional name: 2-chloroprop-2-en-1-yl 2-fluoro-2-oxoacetate
• Synonyms: 2-Chloroallyl oxalofluoride; 2-Fluoro-2-oxoacetic acid 2-chloro-allyl ester; Fluorooxoacetic 2-chloro-2-propenyl ester; 2-Chloroallyl 2-fluoro-2-oxoacetate

Database IDs

• CAS Number: 115686-70-9
• MDL Number: MFCD09763635
• PubChem SID: 162230914
• PubChem CID: 11019232

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3292291
• LogD (pH = 7.4): 1.3292291
• Log P: 1.3292291
• Molar Refractivity: 32.3101 cm^3
• Polarizability: 12.462131 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.360 g/mL at 25 °C
• Refractive Index: n20/D 1.429

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H4ClFO3

DETAILS

Sigma Aldrich - 741523

包装
1 g in glass bottle