2-chloroprop-2-en-1-yl 2-chloro-2-oxoacetate

• ChemBase ID: 136675
• Molecular Formular: C5H4Cl2O3
• Molecular Mass: 182.98946
• Monoisotopic Mass: 181.95374935
• SMILES: C=C(COC(=O)C(=O)Cl)Cl
• Canonical SMILES: ClC(=C)COC(=O)C(=O)Cl
• InChI: InChI=1S/C5H4Cl2O3/c1-3(6)2-10-5(9)4(7)8/h1-2H2
• InChIKey: DROVKFBGHINOBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroprop-2-en-1-yl 2-chloro-2-oxoacetate
• IUPAC Traditional name: 2-chloroprop-2-en-1-yl 2-chloro-2-oxoacetate
• Synonyms: 2-Chloroallyl oxalochloride; Chlorooxoacetic acid 2-chloroallyl ester; Mono(2-chloroallyl) oxalyl chloride

Database IDs

• CAS Number: 104142-66-7
• MDL Number: MFCD20487908
• PubChem SID: 162230945
• PubChem CID: 14153243

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6168184
• LogD (pH = 7.4): 1.6168184
• Log P: 1.6168184
• Molar Refractivity: 36.9451 cm^3
• Polarizability: 14.52662 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.371 g/mL at 25 °C
• Refractive Index: n20/D 1.466

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H4Cl2O3

DETAILS

Sigma Aldrich - 740144

包装
1, 5 g in glass bottle