1-(3-chloroprop-1-yn-1-yl)-4-fluorobenzene

• ChemBase ID: 241065
• Molecular Formular: C9H6ClF
• Molecular Mass: 168.5953432
• Monoisotopic Mass: 168.01420609
• SMILES: C(#CCCl)c1ccc(F)cc1
• Canonical SMILES: ClCC#Cc1ccc(cc1)F
• InChI: InChI=1S/C9H6ClF/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6H,7H2
• InChIKey: IBSVDPJVBSNJLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12155700
• PubChem SID: 164296975
• PubChem CID: 60202951

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.177034
• LogD (pH = 7.4): 3.177034
• Log P: 3.177034
• Molar Refractivity: 41.7732 cm^3
• Polarizability: 16.24458 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.797

Product Information

• Purity: 95%