1-tert-butyl-4-(1-chloroethyl)benzene

• ChemBase ID: 72281
• Molecular Formular: C12H17Cl
• Molecular Mass: 196.71638
• Monoisotopic Mass: 196.10187822
• SMILES: C(c1ccc(cc1)C(Cl)C)(C)(C)C
• Canonical SMILES: CC(c1ccc(cc1)C(C)(C)C)Cl
• InChI: InChI=1S/C12H17Cl/c1-9(13)10-5-7-11(8-6-10)12(2,3)4/h5-9H,1-4H3
• InChIKey: CVOBIOVONMMYGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-4-(1-chloroethyl)benzene
• IUPAC Traditional name: 1-tert-butyl-4-(1-chloroethyl)benzene
• Synonyms: 1-tert-Butyl-4-(1-chloroethyl)benzene

Database IDs

• PubChem SID: 162104275
• PubChem CID: 14461041

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.522119
• LogD (pH = 7.4): 4.522119
• Log P: 4.522119
• Molar Refractivity: 59.0096 cm^3
• Polarizability: 23.124863 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT