3-chloro-4-fluorobenzene-1-thiol

• ChemBase ID: 7478
• Molecular Formular: C6H4ClFS
• Molecular Mass: 162.6123632
• Monoisotopic Mass: 161.97062703
• SMILES: c1(S)cc(c(F)cc1)Cl
• Canonical SMILES: Sc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C6H4ClFS/c7-5-3-4(9)1-2-6(5)8/h1-3,9H
• InChIKey: SFSHSIFYTWIGSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-fluorobenzene-1-thiol
• IUPAC Traditional name: 3-chloro-4-fluorobenzenethiol
• Synonyms: 3-Chloro-4-fluorothiophenol; 3-Chloro-4-fluorothiophenol; 3-Chloro-4-fluorobenzenethiol; 3-Chloro-4-fluorothiophenol, tech; 3-chloro-4-fluorobenzene-1-thiol; 3-氯-4-氟苯硫酚

Database IDs

• CAS Number: 60811-23-6
• MDL Number: MFCD00052938
• PubChem SID: 160970785
• PubChem CID: 2734197

CALCULATED PROPERTIES

• Acid pKa: 4.7808785
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.0960248
• LogD (pH = 7.4): 1.412915
• Log P: 2.8131995
• Molar Refractivity: 39.089 cm^3
• Polarizability: 14.967779 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 68-70°C/2mm; 68-70°C/2mm

Safety Information

• Storage Warning: Air Sensitive; IRRITANT, STENCH; Irritant/Stench
• European Hazard Symbols: X
• Risk Statements: 20/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%; tech; TECH