3-chlorobenzene-1-thiol

• ChemBase ID: 8385
• Molecular Formular: C6H5ClS
• Molecular Mass: 144.6219
• Monoisotopic Mass: 143.98004884
• SMILES: c1cc(cc(c1)S)Cl
• Canonical SMILES: Sc1cccc(c1)Cl
• InChI: InChI=1S/C6H5ClS/c7-5-2-1-3-6(8)4-5/h1-4,8H
• InChIKey: CQJDYPZUDYXHLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chlorobenzene-1-thiol
• IUPAC Traditional name: 3-chlorobenzenethiol
• Synonyms: 3-Chlorothiophenol; 3-Chlorobenzenethiol; 3-Chlorothiophenol; 3-chlorobenzene-1-thiol; 3-Chlorothiophenol; 3-Chlorobenzenethiol; 3-Chlorothiophenol 96%; 间氯苯硫酚; 3-氯苯硫酚

Database IDs

• CAS Number: 2037-31-2
• EC Number: 218-010-0
• MDL Number: MFCD00004839
• Beilstein Number: 1854087
• PubChem SID: 24854577; 160971692
• PubChem CID: 16257

CALCULATED PROPERTIES

• Acid pKa: 5.449636
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.361459
• LogD (pH = 7.4): 1.3530722
• Log P: 2.6704977
• Molar Refractivity: 38.8726 cm^3
• Polarizability: 15.229084 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104-105°C/35mm; 110 °C/30 mmHg(lit.); 110°C/30mm
• Flash Point: 194 °F; 90 °C; 90°C; 90°C(194°F)
• Density: 1.244; 1.245; 1.245 g/mL at 25 °C(lit.)
• Refractive Index: 1.6021; n20/D 1.6021(lit.)
• Hydrophobicity(logP): 3.388

Safety Information

• Storage Warning: Air Sensitive; Corrosive/Harmful/Lachrymatory/Air Sensitive/Stench/Keep Cold/Store under Argon; STENCH, CORROSIVE
• European Hazard Symbols: Corrosive (C); X
• UN Number: 1760; UN1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 22-34; 34
• Safety Statements: 20-26-36/37/39-45; 23-26-36/37/39-45
• 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 1760 8/PG 2

Product Information

• Purity: 95%; 97%
• Linear Formula: ClC6H4SH

DETAILS

Sigma Aldrich - 242675

Packaging
10 g in glass bottle