1-chloro-2-(3-chloroprop-1-yn-1-yl)benzene

• ChemBase ID: 241742
• Molecular Formular: C9H6Cl2
• Molecular Mass: 185.04994
• Monoisotopic Mass: 183.98465555
• SMILES: C(#CCCl)c1c(Cl)cccc1
• Canonical SMILES: ClCC#Cc1ccccc1Cl
• InChI: InChI=1S/C9H6Cl2/c10-7-3-5-8-4-1-2-6-9(8)11/h1-2,4,6H,7H2
• InChIKey: VYOPEAVPTIVEDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-(3-chloroprop-1-yn-1-yl)benzene
• IUPAC Traditional name: 1-chloro-2-(3-chloroprop-1-yn-1-yl)benzene
• Synonyms: 1-chloro-2-(3-chloroprop-1-yn-1-yl)benzene

Database IDs

• MDL Number: MFCD12824549
• PubChem SID: 164297652
• PubChem CID: 61029074

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6383765
• LogD (pH = 7.4): 3.6383765
• Log P: 3.6383765
• Molar Refractivity: 46.3616 cm^3
• Polarizability: 18.447699 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.367

Product Information

• Purity: 95%