1,4-bis(1-chloro-2-methylpropan-2-yl)benzene

• ChemBase ID: 811821
• Molecular Formular: C14H20Cl2
• Molecular Mass: 259.2146
• Monoisotopic Mass: 258.094206
• SMILES: c1(ccc(cc1)C(CCl)(C)C)C(CCl)(C)C
• Canonical SMILES: ClCC(c1ccc(cc1)C(CCl)(C)C)(C)C
• InChI: InChI=1S/C14H20Cl2/c1-13(2,9-15)11-5-7-12(8-6-11)14(3,4)10-16/h5-8H,9-10H2,1-4H3
• InChIKey: LBINGXVKLOJXHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(1-chloro-2-methylpropan-2-yl)benzene
• IUPAC Traditional name: 1,4-bis(1-chloro-2-methylpropan-2-yl)benzene
• Synonyms: 1,4-BIS (2-CHLORO-1,1-DIMETHYLETHYL)-BENZENE

Database IDs

• CAS Number: 5340-57-8

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.211
• LogD (pH = 7.4): 5.211
• Log P: 5.211
• Molar Refractivity: 73.0412 cm^3
• Polarizability: 28.528101 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%