1,3-bis(trichloromethyl)benzene

• ChemBase ID: 251322
• Molecular Formular: C8H4Cl6
• Molecular Mass: 312.83536
• Monoisotopic Mass: 309.84441621
• SMILES: C(c1cc(C(Cl)(Cl)Cl)ccc1)(Cl)(Cl)Cl
• Canonical SMILES: ClC(c1cccc(c1)C(Cl)(Cl)Cl)(Cl)Cl
• InChI: InChI=1S/C8H4Cl6/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h1-4H
• InChIKey: GGZIUXGYCNYNNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(trichloromethyl)benzene
• IUPAC Traditional name: hexachlorometaxylol
• Synonyms: 1,3-bis(trichloromethyl)benzene

Database IDs

• CAS Number: 881-99-2
• MDL Number: MFCD00018821
• PubChem SID: 164307232
• PubChem CID: 13434

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.9690623
• LogD (pH = 7.4): 4.9690623
• Log P: 4.9690623
• Molar Refractivity: 67.0142 cm^3
• Polarizability: 25.33148 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.098

Product Information

• Purity: 95%; 98%