1,4-bis(trichloromethyl)benzene

• ChemBase ID: 99267
• Molecular Formular: C8H4Cl6
• Molecular Mass: 312.83536
• Monoisotopic Mass: 309.84441621
• SMILES: ClC(c1ccc(cc1)C(Cl)(Cl)Cl)(Cl)Cl
• Canonical SMILES: ClC(c1ccc(cc1)C(Cl)(Cl)Cl)(Cl)Cl
• InChI: InChI=1S/C8H4Cl6/c9-7(10,11)5-1-2-6(4-3-5)8(12,13)14/h1-4H
• InChIKey: OTEKOJQFKOIXMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(trichloromethyl)benzene
• IUPAC Traditional name: P-DI(trichloromethyl)benzene
• Synonyms: a,a,a,a',a',a'-Hexachloro-p-xylene; 1,4-Bis(trichloromethyl)benzene

Database IDs

• CAS Number: 68-36-0
• EC Number: 200-686-3
• PubChem SID: 162085551
• PubChem CID: 6233

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

• Melting Point: 106/110°C
• Boiling Point: 312°C/760mm

Safety Information

• Storage Warning: Toxic/Corrosive
• RTECS: ZE4655000

DETAILS

MP Biomedicals - 05209507

MP Biomedicals Rare Chemical collection