2-chloro-1-methyl-4-(2-methylprop-2-en-1-yl)benzene

• ChemBase ID: 73831
• Molecular Formular: C11H13Cl
• Molecular Mass: 180.67392
• Monoisotopic Mass: 180.0705781
• SMILES: Clc1c(ccc(c1)CC(=C)C)C
• Canonical SMILES: CC(=C)Cc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C11H13Cl/c1-8(2)6-10-5-4-9(3)11(12)7-10/h4-5,7H,1,6H2,2-3H3
• InChIKey: LPCKZBVAVACESU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-methyl-4-(2-methylprop-2-en-1-yl)benzene
• IUPAC Traditional name: 2-chloro-1-methyl-4-(2-methylprop-2-en-1-yl)benzene
• Synonyms: 3-(3-Chloro-4-methylphenyl)-2-methylprop-1-ene; 2-Chloro-4-(2-methylallyl)toluene

Database IDs

• MDL Number: MFCD09801078
• PubChem SID: 162038750
• PubChem CID: 24721745

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.432644
• LogD (pH = 7.4): 4.432644
• Log P: 4.432644
• Molar Refractivity: 54.4733 cm^3
• Polarizability: 21.092283 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic