1-chloro-2-(3-methylbut-3-en-1-yl)benzene

• ChemBase ID: 73770
• Molecular Formular: C11H13Cl
• Molecular Mass: 180.67392
• Monoisotopic Mass: 180.0705781
• SMILES: Clc1ccccc1CCC(=C)C
• Canonical SMILES: CC(=C)CCc1ccccc1Cl
• InChI: InChI=1S/C11H13Cl/c1-9(2)7-8-10-5-3-4-6-11(10)12/h3-6H,1,7-8H2,2H3
• InChIKey: BSLJYXGPQJGJCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-(3-methylbut-3-en-1-yl)benzene
• IUPAC Traditional name: 1-chloro-2-(3-methylbut-3-en-1-yl)benzene
• Synonyms: 4-(2-Chlorophenyl)-2-methylbut-1-ene; 2-(3-Methylbut-3-en-1-yl)chlorobenzene

Database IDs

• MDL Number: MFCD00671903
• PubChem SID: 162038689
• PubChem CID: 24721722

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.363791
• LogD (pH = 7.4): 4.363791
• Log P: 4.363791
• Molar Refractivity: 54.0331 cm^3
• Polarizability: 21.094755 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant