1,2,4,5-tetrachloro-3,6-bis(chloromethyl)benzene

• ChemBase ID: 106828
• Molecular Formular: C8H4Cl6
• Molecular Mass: 312.83536
• Monoisotopic Mass: 309.84441621
• SMILES: ClCc1c(Cl)c(Cl)c(CCl)c(Cl)c1Cl
• Canonical SMILES: ClCc1c(Cl)c(Cl)c(c(c1Cl)Cl)CCl
• InChI: InChI=1S/C8H4Cl6/c9-1-3-5(11)7(13)4(2-10)8(14)6(3)12/h1-2H2
• InChIKey: IYGDLOMSJZQSGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4,5-tetrachloro-3,6-bis(chloromethyl)benzene
• IUPAC Traditional name: 1,2,4,5-tetrachloro-3,6-bis(chloromethyl)benzene
• Synonyms: α,α',2,3,5,6-HEXACHLORO-P-XYLENE

Database IDs

• CAS Number: 1079-17-0
• PubChem SID: 162090108
• PubChem CID: 66179

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.5639086
• LogD (pH = 7.4): 5.5639086
• Log P: 5.5639086
• Molar Refractivity: 65.011 cm^3
• Polarizability: 25.520008 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05201578

MP Biomedicals Rare Chemical collection