1-(1-chloroethenyl)-4-fluorobenzene

• ChemBase ID: 164272
• Molecular Formular: C8H6ClF
• Molecular Mass: 156.5846432
• Monoisotopic Mass: 156.01420609
• SMILES: c1c(ccc(c1)C(=C)Cl)F
• Canonical SMILES: ClC(=C)c1ccc(cc1)F
• InChI: InChI=1S/C8H6ClF/c1-6(9)7-2-4-8(10)5-3-7/h2-5H,1H2
• InChIKey: DFLQKEFEHSBSBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-chloroethenyl)-4-fluorobenzene
• IUPAC Traditional name: 1-(1-chloroethenyl)-4-fluorobenzene
• Synonyms: 2-Chloro-ethan-1,1,2,2-d4-amine Hydrochloride; 2-Chloro-ethanamine-d4 Hydrochloride

Database IDs

• CAS Number: 172333-26-5
• PubChem SID: 162258407
• PubChem CID: 12861393

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.006713
• LogD (pH = 7.4): 3.006713
• Log P: 3.006713
• Molar Refractivity: 40.6769 cm^3
• Polarizability: 15.330913 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Crystal