1-(3-chlorobut-3-en-1-yl)-2-methylbenzene

• ChemBase ID: 73798
• Molecular Formular: C11H13Cl
• Molecular Mass: 180.67392
• Monoisotopic Mass: 180.0705781
• SMILES: ClC(=C)CCc1ccccc1C
• Canonical SMILES: ClC(=C)CCc1ccccc1C
• InChI: InChI=1S/C11H13Cl/c1-9-5-3-4-6-11(9)8-7-10(2)12/h3-6H,2,7-8H2,1H3
• InChIKey: RLTFPRKDIWUPGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01319550
• PubChem SID: 162038717
• PubChem CID: 24721731

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: 20.977007 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true