2-chlorobenzene-1-thiol

• ChemBase ID: 8386
• Molecular Formular: C6H5ClS
• Molecular Mass: 144.6219
• Monoisotopic Mass: 143.98004884
• SMILES: c1ccc(c(c1)S)Cl
• Canonical SMILES: Sc1ccccc1Cl
• InChI: InChI=1S/C6H5ClS/c7-5-3-1-2-4-6(5)8/h1-4,8H
• InChIKey: PWOBDMNCYMQTCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorobenzene-1-thiol
• IUPAC Traditional name: benzenethiol, 2-chloro-
• Synonyms: 2-Chlorothiophenol; 2-Chlorobenzenethiol; 2-Chlorothiophenol 98%; 2-Chlorobenzenethiol; 2-Chlorothiophenol; 2-氯苯硫酚; 2-氯硫代苯酚

Database IDs

• CAS Number: 6320-03-2
• EC Number: 228-667-5
• MDL Number: MFCD00004830
• Beilstein Number: 1209665
• PubChem SID: 160971693; 24854853
• PubChem CID: 80599

CALCULATED PROPERTIES

• Acid pKa: 5.3895655
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.3312466
• LogD (pH = 7.4): 1.3405807
• Log P: 2.6704977
• Molar Refractivity: 38.8726 cm^3
• Polarizability: 15.241593 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 108-110°C/30mm; 204-206°C; 205-206 °C/260 mmHg(lit.); 205-206°C/260mm
• Flash Point: 190.4 °F; 88 °C; 88°C; 88°C(190°F)
• Density: 1.275; 1.275 g/mL at 25 °C(lit.); 1.277
• Refractive Index: 1.60; 1.6029; 1.6040; n20/D 1.6029(lit.)

Safety Information

• Storage Warning: Air Sensitive; Corrosive/Lachrymatory/Stench/Air Sensitive/Moisture Sensitive/Store under Argon/Keep Cold; STENCH, CORROSIVE
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3265; UN1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 22-34; 34
• Safety Statements: 20-23-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: true; 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314-H318-H227; H314
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 98%; 99%
• Linear Formula: ClC6H4SH

DETAILS

Sigma Aldrich - 247146

Packaging
5, 25 g in glass bottle

REFERENCES

• Starting material for the synthesis of 9H-thioxanthen-9-ones: J. Heterocycl. Chem., 26, 635 (1989).