1-[(2-chloroethyl)sulfanyl]-4-fluorobenzene

• ChemBase ID: 246562
• Molecular Formular: C8H8ClFS
• Molecular Mass: 190.6655232
• Monoisotopic Mass: 190.00192716
• SMILES: c1(SCCCl)ccc(F)cc1
• Canonical SMILES: ClCCSc1ccc(cc1)F
• InChI: InChI=1S/C8H8ClFS/c9-5-6-11-8-3-1-7(10)2-4-8/h1-4H,5-6H2
• InChIKey: FVPJPTJNQRLTJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloroethyl)sulfanyl]-4-fluorobenzene
• IUPAC Traditional name: 1-[(2-chloroethyl)sulfanyl]-4-fluorobenzene
• Synonyms: 1-[(2-chloroethyl)thio]-4-fluorobenzene

Database IDs

• CAS Number: 5323-03-5
• MDL Number: MFCD06655324
• PubChem SID: 164302472
• PubChem CID: 4961952

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1489694
• LogD (pH = 7.4): 3.1489694
• Log P: 3.1489694
• Molar Refractivity: 48.5798 cm^3
• Polarizability: 18.552744 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 158°C
• Hydrophobicity(logP): 3.492

Product Information

• Purity: 95%