3-(dichloromethyl)-1,2,4,5-tetramethylbenzene

• ChemBase ID: 58380
• Molecular Formular: C11H14Cl2
• Molecular Mass: 217.13486
• Monoisotopic Mass: 216.04725581
• SMILES: c1(cc(c(c(c1C)C(Cl)Cl)C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1C)C(Cl)Cl)C
• InChI: InChI=1S/C11H14Cl2/c1-6-5-7(2)9(4)10(8(6)3)11(12)13/h5,11H,1-4H3
• InChIKey: CCYHIHIYFMEOIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dichloromethyl)-1,2,4,5-tetramethylbenzene
• IUPAC Traditional name: 3-(dichloromethyl)-1,2,4,5-tetramethylbenzene
• Synonyms: 3-(Dichloromethyl)-1,2,4,5-tetramethylbenzene

Database IDs

• MDL Number: MFCD00474864
• PubChem SID: 162063143
• PubChem CID: 642513

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.2828736
• LogD (pH = 7.4): 5.2828736
• Log P: 5.2828736
• Molar Refractivity: 61.1438 cm^3
• Polarizability: 22.867603 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false