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

• ChemBase ID: 178943
• Molecular Formular: C6H5Cl5O2
• Molecular Mass: 286.3677
• Monoisotopic Mass: 283.8732178
• SMILES: C(=C(C(Cl)Cl)C(Cl)Cl)(Cl)C(=O)OC
• Canonical SMILES: COC(=O)C(=C(C(Cl)Cl)C(Cl)Cl)Cl
• InChI: InChI=1S/C6H5Cl5O2/c1-13-6(12)3(7)2(4(8)9)5(10)11/h4-5H,1H3
• InChIKey: VEPUWSGAJQCMRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 97055-36-2
• PubChem SID: 164234853
• PubChem CID: 611641

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.416165
• LogD (pH = 7.4): 3.416165
• Log P: 3.416165
• Molar Refractivity: 56.5669 cm^3
• Polarizability: 21.9659 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 - T774080

Intermediate in the preparation of furan based mutagens.