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542-81-4 molecular structure
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1-chloro-2-(methylsulfanyl)ethane

ChemBase ID: 58645
Molecular Formular: C3H7ClS
Molecular Mass: 110.60568
Monoisotopic Mass: 109.9956989
SMILES and InChIs

SMILES:
CSCCCl
Canonical SMILES:
CSCCCl
InChI:
InChI=1S/C3H7ClS/c1-5-3-2-4/h2-3H2,1H3
InChIKey:
MYFKLQFBFSHBPA-UHFFFAOYSA-N

Cite this record

CBID:58645 http://www.chembase.cn/molecule-58645.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-2-(methylsulfanyl)ethane
IUPAC Traditional name
1-chloro-2-(methylsulfanyl)ethane
Synonyms
1-Chloro-2-(methylthio)ethane
Hemisulfur mustard
2-(Methylthio)ethyl chloride
2-Chloroethyl methyl sulfide
2-Chloroethyl methylsulfide
2-(甲硫基)氯乙烷
2-氯乙基甲基硫醚
CAS Number
542-81-4
EC Number
208-828-6
MDL Number
MFCD00000978
Beilstein Number
1731033
PubChem SID
24854574
24853809
162063408
PubChem CID
10965

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10965 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6283839  LogD (pH = 7.4) 1.6283839 
Log P 1.6283839  Molar Refractivity 28.4382 cm3
Polarizability 11.145261 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
55-56 °C/30 mmHg(lit.) expand Show data source
Flash Point
107.6 °F expand Show data source
42 °C expand Show data source
Density
1.11 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.496 expand Show data source
n20/D 1.496(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2924 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
45-10-22-23/24-34 expand Show data source
Safety Statements
53-26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H302-H311-H314-H331-H350 expand Show data source
GHS Precautionary statements
P201-P261-P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2924 3/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (GC) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Linear Formula
ClCH2CH2SCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 242632 external link
Packaging
5 g in glass bottle
Sigma Aldrich - 23050 external link
Caution
may discolor to greenish-yellow on storage

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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