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6320-03-2 molecular structure
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2-chlorobenzene-1-thiol

ChemBase ID: 8386
Molecular Formular: C6H5ClS
Molecular Mass: 144.6219
Monoisotopic Mass: 143.98004884
SMILES and InChIs

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

Cite this record

CBID:8386 http://www.chembase.cn/molecule-8386.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chlorobenzene-1-thiol
IUPAC Traditional name
benzenethiol, 2-chloro-
Synonyms
2-Chlorothiophenol
2-Chlorobenzenethiol
2-Chlorothiophenol 98%
2-Chlorothiophenol
2-Chlorobenzenethiol
2-氯苯硫酚
2-氯硫代苯酚
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

CALCULATED PROPERTIES

JChem
Acid pKa 5.3895655  H Acceptors
H Donor LogD (pH = 5.5) 2.3312466 
LogD (pH = 7.4) 1.3405807  Log P 2.6704977 
Molar Refractivity 38.8726 cm3 Polarizability 15.241593 Å3
Polar Surface Area 0.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
108-110°C/30mm expand Show data source
204-206°C expand Show data source
205-206 °C/260 mmHg(lit.) expand Show data source
205-206°C/260mm expand Show data source
Flash Point
190.4 °F expand Show data source
88 °C expand Show data source
88°C expand Show data source
88°C(190°F) expand Show data source
Density
1.275 expand Show data source
1.275 g/mL at 25 °C(lit.) expand Show data source
1.277 expand Show data source
Refractive Index
1.60 expand Show data source
1.6029 expand Show data source
1.6040 expand Show data source
n20/D 1.6029(lit.) expand Show data source
Storage Warning
Air Sensitive expand Show data source
Corrosive/Lachrymatory/Stench/Air Sensitive/Moisture Sensitive/Store under Argon/Keep Cold expand Show data source
STENCH, CORROSIVE expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
UN Number
3265 expand Show data source
UN1760 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
III expand Show data source
Risk Statements
22-34 expand Show data source
34 expand Show data source
Safety Statements
20-23-26-36/37/39-45 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
true expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H314-H318-H227 expand Show data source
H314 expand Show data source
GHS Precautionary statements
P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3265 8/PG 2 expand Show data source
Purity
98% expand Show data source
99% expand Show data source
Linear Formula
ClC6H4SH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 247146 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Starting material for the synthesis of 9H-thioxanthen-9-ones: J. Heterocycl. Chem., 26, 635 (1989).
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PATENTS

PATENTS

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INTERNET

INTERNET

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