(2-chloropropan-2-yl)benzene

• ChemBase ID: 92661
• Molecular Formular: C9H11Cl
• Molecular Mass: 154.63664
• Monoisotopic Mass: 154.05492803
• SMILES: ClC(c1ccccc1)(C)C
• Canonical SMILES: CC(c1ccccc1)(Cl)C
• InChI: InChI=1S/C9H11Cl/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3
• InChIKey: KPJKMUJJFXZGAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloropropan-2-yl)benzene
• IUPAC Traditional name: (2-chloropropan-2-yl)benzene
• Synonyms: (1-Chloro-1-methylethyl)benzene; alpha, alpha-Dimethylbenzyl chloride 97%

Database IDs

• CAS Number: 934-53-2
• MDL Number: MFCD00040715
• PubChem SID: 162079359
• PubChem CID: 70281

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2576396
• LogD (pH = 7.4): 3.2576396
• Log P: 3.2576396
• Molar Refractivity: 44.9819 cm^3
• Polarizability: 17.671408 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 48-50°C/0.5mm

Safety Information

• Storage Warning: Corrosive