2-chloro-4-fluorobenzene-1-thiol

• ChemBase ID: 7479
• Molecular Formular: C6H4ClFS
• Molecular Mass: 162.6123632
• Monoisotopic Mass: 161.97062703
• SMILES: c1(S)c(Cl)cc(F)cc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)S
• InChI: InChI=1S/C6H4ClFS/c7-5-3-4(8)1-2-6(5)9/h1-3,9H
• InChIKey: KUAPPJSILOMQPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-fluorobenzene-1-thiol
• IUPAC Traditional name: 2-chloro-4-fluorobenzenethiol
• Synonyms: 2-Chloro-4-fluorobenzenethiol; 2-Chloro-4-fluorothiophenol 97%; 2-Chloro-4-fluorothiophenol; 2-Chloro-4-fluorothiophenol; 2-氯-4-氟苯硫酚

Database IDs

• CAS Number: 175277-99-3
• MDL Number: MFCD00052936
• Beilstein Number: 8478226
• PubChem SID: 160970786
• PubChem CID: 519446

CALCULATED PROPERTIES

• Acid pKa: 4.7187057
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.0540712
• LogD (pH = 7.4): 1.4095484
• Log P: 2.8131995
• Molar Refractivity: 39.089 cm^3
• Polarizability: 14.957525 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 86-88°C/15mm; 86-88°C/15mm
• Refractive Index: 1.567; 1.5670

Safety Information

• Storage Warning: Air Sensitive; Harmful/Irritant/Stench/Keep Cold/Store under Argon; 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: 95%; 97%