1-chloro-2-fluoro-3-(methylsulfanyl)benzene

• ChemBase ID: 99672
• Molecular Formular: C7H6ClFS
• Molecular Mass: 176.6389432
• Monoisotopic Mass: 175.98627709
• SMILES: S(c1c(c(ccc1)Cl)F)C
• Canonical SMILES: CSc1cccc(c1F)Cl
• InChI: InChI=1S/C7H6ClFS/c1-10-6-4-2-3-5(8)7(6)9/h2-4H,1H3
• InChIKey: BKBZGYSOFAPDJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-fluoro-3-(methylsulfanyl)benzene
• IUPAC Traditional name: 1-chloro-2-fluoro-3-(methylsulfanyl)benzene
• Synonyms: 1-Chloro-2-fluoro-3-(methylthio)benzene; 1-Chloro-2-fluoro-3-(methylsulphanyl)benzene; 3-Chloro-2-fluorophenyl methyl sulphide; 3-Chloro-2-fluorothioanisole 98%; (3-Chloro-2-fluorophenyl)(Methyl)sulfane

Database IDs

• CAS Number: 214057-24-6
• MDL Number: MFCD09475846
• PubChem SID: 162085930
• PubChem CID: 17859825

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3482096
• LogD (pH = 7.4): 3.3482096
• Log P: 3.3482096
• Molar Refractivity: 43.8381 cm^3
• Polarizability: 16.803509 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%