3-chloro-5-fluorobenzene-1-thiol

• ChemBase ID: 98317
• Molecular Formular: C6H4ClFS
• Molecular Mass: 162.6123632
• Monoisotopic Mass: 161.97062703
• SMILES: Sc1cc(cc(c1)Cl)F
• Canonical SMILES: Fc1cc(S)cc(c1)Cl
• InChI: InChI=1S/C6H4ClFS/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
• InChIKey: DTSLZRFPVMQLER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-fluorobenzene-1-thiol
• IUPAC Traditional name: 3-chloro-5-fluorobenzenethiol
• Synonyms: 3-Chloro-5-fluorothiophenol 97%

Database IDs

• MDL Number: MFCD06201798
• PubChem SID: 162084763
• PubChem CID: 2757605

CALCULATED PROPERTIES

• Acid pKa: 4.7320905
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.0630894
• LogD (pH = 7.4): 1.4102353
• Log P: 2.8131995
• Molar Refractivity: 39.089 cm^3
• Polarizability: 14.947372 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant