1-chloro-3-(3-chlorobut-3-en-1-yl)benzene

• ChemBase ID: 73778
• Molecular Formular: C10H10Cl2
• Molecular Mass: 201.0924
• Monoisotopic Mass: 200.01595568
• SMILES: ClC(=C)CCc1cccc(c1)Cl
• Canonical SMILES: ClC(=C)CCc1cccc(c1)Cl
• InChI: InChI=1S/C10H10Cl2/c1-8(11)5-6-9-3-2-4-10(12)7-9/h2-4,7H,1,5-6H2
• InChIKey: BXAOCCLLVUSNQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-(3-chlorobut-3-en-1-yl)benzene
• IUPAC Traditional name: 1-chloro-3-(3-chlorobut-3-en-1-yl)benzene
• Synonyms: 2-Chloro-4-(3-chlorophenyl)but-1-ene; 3-(3-Chlorobut-3-en-1-yl)chlorobenzene

Database IDs

• MDL Number: MFCD00671901
• PubChem SID: 162038697
• PubChem CID: 24721724

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2012854
• LogD (pH = 7.4): 4.2012854
• Log P: 4.2012854
• Molar Refractivity: 54.6213 cm^3
• Polarizability: 21.059803 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true