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

• ChemBase ID: 73809
• Molecular Formular: C10H11Cl
• Molecular Mass: 166.64734
• Monoisotopic Mass: 166.05492803
• SMILES: ClC(=C)Cc1cc(ccc1)C
• Canonical SMILES: ClC(=C)Cc1cccc(c1)C
• InChI: InChI=1S/C10H11Cl/c1-8-4-3-5-10(6-8)7-9(2)11/h3-6H,2,7H2,1H3
• InChIKey: TVWFKYCFNFQIAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroprop-2-en-1-yl)-3-methylbenzene
• IUPAC Traditional name: 1-(2-chloroprop-2-en-1-yl)-3-methylbenzene
• Synonyms: 2-Chloro-3-(3-methylphenyl)prop-1-ene; 3-(2-Chloroprop-2-en-1-yl)toluene

Database IDs

• MDL Number: MFCD00671934
• PubChem SID: 162038728
• PubChem CID: 24721734

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6660936
• LogD (pH = 7.4): 3.6660936
• Log P: 3.6660936
• Molar Refractivity: 50.2567 cm^3
• Polarizability: 19.209156 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true