methyl 4,4-dichloro-3-(dichloromethyl)but-2-enoate

• ChemBase ID: 167054
• Molecular Formular: C6H6Cl4O2
• Molecular Mass: 251.92264
• Monoisotopic Mass: 249.91219015
• SMILES: C(=C(C(Cl)Cl)C(Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)C=C(C(Cl)Cl)C(Cl)Cl
• InChI: InChI=1S/C6H6Cl4O2/c1-12-4(11)2-3(5(7)8)6(9)10/h2,5-6H,1H3
• InChIKey: SDAXPQBGRAUIBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,4-dichloro-3-(dichloromethyl)but-2-enoate
• IUPAC Traditional name: methyl 4,4-dichloro-3-(dichloromethyl)but-2-enoate
• Synonyms: 2,4,4-Dichloro-3-(dichloromethyl)-2-butenoic Acid Methyl Ester; Methyl 2,4,4-Dichloro-3-(dichloromethyl)crotonate; 4,4-Dichloro-3-(dichloromethyl)crotonic Acid Methyl Ester

Database IDs

• CAS Number: 97055-33-9
• PubChem SID: 162261187
• PubChem CID: 601748

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0272129
• LogD (pH = 7.4): 3.0272129
• Log P: 3.0272129
• Molar Refractivity: 51.7756 cm^3
• Polarizability: 19.992064 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - D434090

Intermediate in the preparation of furan based mutagens.