1-(3-chlorobut-3-en-1-yl)-4-methylbenzene

• ChemBase ID: 73820
• Molecular Formular: C11H13Cl
• Molecular Mass: 180.67392
• Monoisotopic Mass: 180.0705781
• SMILES: ClC(=C)CCc1ccc(cc1)C
• Canonical SMILES: ClC(=C)CCc1ccc(cc1)C
• InChI: InChI=1S/C11H13Cl/c1-9-3-6-11(7-4-9)8-5-10(2)12/h3-4,6-7H,2,5,8H2,1H3
• InChIKey: HEVGJUZMZMLKKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorobut-3-en-1-yl)-4-methylbenzene
• IUPAC Traditional name: 1-(3-chlorobut-3-en-1-yl)-4-methylbenzene
• Synonyms: 2-Chloro-4-(4-methylphenyl)but-1-ene; 4-(3-Chlorobut-3-en-1-yl)toluene

Database IDs

• MDL Number: MFCD01319559
• PubChem SID: 162038739
• PubChem CID: 24721738

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1106625
• LogD (pH = 7.4): 4.1106625
• Log P: 4.1106625
• Molar Refractivity: 54.8577 cm^3
• Polarizability: 20.976732 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true