pentachlorobenzene-1-thiol

• ChemBase ID: 74285
• Molecular Formular: C6HCl5S
• Molecular Mass: 282.40214
• Monoisotopic Mass: 279.82415943
• SMILES: Sc1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: Clc1c(S)c(Cl)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C6HCl5S/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
• InChIKey: LLMLGZUZTFMXSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentachlorobenzene-1-thiol
• IUPAC Traditional name: pentachlorothiophenol
• Synonyms: Pentachlorobenzenethiol; Pentachlorothiophenol; 2,3,4,5,6-pentachlorobenzenethiol; Pentachlorothiophenol; 五氯苯硫酚; 五氯硫酚

Database IDs

• CAS Number: 133-49-3
• EC Number: 205-107-8
• MDL Number: MFCD00059146
• PubChem SID: 162039204; 24897398
• PubChem CID: 8620

CALCULATED PROPERTIES

• Acid pKa: 3.8479412
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.8535013
• LogD (pH = 7.4): 3.663553
• Log P: 5.0866766
• Molar Refractivity: 58.0918 cm^3
• Polarizability: 23.130888 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 223-227 °C(lit.)

Safety Information

• Storage Warning: Harmful/Stench
• RTECS: DC1925000
• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: analytical standard
• Packaging: ampule of 100 mg
• Linear Formula: C6Cl5SH