1-(1-chloroethyl)-4-fluorobenzene

• ChemBase ID: 243900
• Molecular Formular: C8H8ClF
• Molecular Mass: 158.6005232
• Monoisotopic Mass: 158.02985616
• SMILES: c1(ccc(cc1)F)C(Cl)C
• Canonical SMILES: CC(c1ccc(cc1)F)Cl
• InChI: InChI=1S/C8H8ClF/c1-6(9)7-2-4-8(10)5-3-7/h2-6H,1H3
• InChIKey: ZWOBTWLZWFIELC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-chloroethyl)-4-fluorobenzene
• IUPAC Traditional name: 1-(1-chloroethyl)-4-fluorobenzene
• Synonyms: 1-(1-chloroethyl)-4-fluorobenzene

Database IDs

• CAS Number: 456-16-6
• MDL Number: MFCD06376752
• PubChem SID: 164299810
• PubChem CID: 4961739

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1197648
• LogD (pH = 7.4): 3.1197648
• Log P: 3.1197648
• Molar Refractivity: 40.5601 cm^3
• Polarizability: 15.502738 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 3.376

Product Information

• Purity: 95%