1,4-dibromo-3,5-dichloro-2-methylbenzene

• ChemBase ID: 75761
• Molecular Formular: C7H4Br2Cl2
• Molecular Mass: 318.82066
• Monoisotopic Mass: 315.80567949
• SMILES: Brc1c(cc(c(c1Cl)C)Br)Cl
• Canonical SMILES: Brc1cc(Cl)c(c(c1C)Cl)Br
• InChI: InChI=1S/C7H4Br2Cl2/c1-3-4(8)2-5(10)6(9)7(3)11/h2H,1H3
• InChIKey: XMCAVTKZXXWDEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dibromo-3,5-dichloro-2-methylbenzene
• IUPAC Traditional name: 1,4-dibromo-3,5-dichloro-2-methylbenzene
• Synonyms: 1,4-Dibromo-3,5-dichloro-2-methylbenzene; 3,6-Dibromo-2,4-dichlorotoluene

Database IDs

• MDL Number: MFCD09801040
• PubChem SID: 162040679
• PubChem CID: 44118621

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.2322617
• LogD (pH = 7.4): 5.2322617
• Log P: 5.2322617
• Molar Refractivity: 55.9544 cm^3
• Polarizability: 21.929409 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant