1-chloro-4-(3-chloroprop-1-yn-1-yl)benzene

• ChemBase ID: 234932
• Molecular Formular: C9H6Cl2
• Molecular Mass: 185.04994
• Monoisotopic Mass: 183.98465555
• SMILES: C(#CCCl)c1ccc(Cl)cc1
• Canonical SMILES: ClCC#Cc1ccc(cc1)Cl
• InChI: InChI=1S/C9H6Cl2/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6H,7H2
• InChIKey: OJWYJCGHBRRDNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(3-chloroprop-1-yn-1-yl)benzene
• IUPAC Traditional name: 1-chloro-4-(3-chloroprop-1-yn-1-yl)benzene
• Synonyms: 1-chloro-4-(3-chloroprop-1-yn-1-yl)benzene

Database IDs

• MDL Number: MFCD12155851
• PubChem SID: 164290842
• PubChem CID: 54154232

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: 18.432434 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%