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123-90-0 molecular structure
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thiomorpholine

ChemBase ID: 53181
Molecular Formular: C4H9NS
Molecular Mass: 103.18596
Monoisotopic Mass: 103.04557029
SMILES and InChIs

SMILES:
C1CNCCS1
Canonical SMILES:
C1CNCCS1
InChI:
InChI=1S/C4H9NS/c1-3-6-4-2-5-1/h5H,1-4H2
InChIKey:
BRNULMACUQOKMR-UHFFFAOYSA-N

Cite this record

CBID:53181 http://www.chembase.cn/molecule-53181.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
thiomorpholine
IUPAC Traditional name
thiomorpholine
Synonyms
Thiomorpholine
1,4-Thiazinane
Tetrahydro-2H-1,4-thiazine
Thiamorpholine
Thiomorpholine
四氢-2H-1,4-噻嗪
巯基吗啉
硫代吗啉
CAS Number
123-90-0
EC Number
204-660-2
MDL Number
MFCD00005974
Beilstein Number
102550
Merck Index
149300
PubChem SID
24851748
162057944
PubChem CID
67164
CHEBI ID
36392
Chemspider ID
60509
Wikipedia Title
Thiomorpholine

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.9740584  LogD (pH = 7.4) -1.7461941 
Log P 0.16828029  Molar Refractivity 30.0535 cm3
Polarizability 11.959456 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Miscible with water expand Show data source
Apperance
clear liquid expand Show data source
Melting Point
166-168°C expand Show data source
61.29°C expand Show data source
Boiling Point
166.87°C expand Show data source
166-168°C expand Show data source
169 °C(lit.) expand Show data source
175-177°C expand Show data source
Flash Point
145.4 °F expand Show data source
63 °C expand Show data source
63°C expand Show data source
67°C(153°F) expand Show data source
Density
1.026 g cm-3 expand Show data source
1.026 g/mL at 25 °C(lit.) expand Show data source
1.086 expand Show data source
1.088 expand Show data source
Refractive Index
1.5384 expand Show data source
n20/D 1.538(lit.) expand Show data source
n20/D 1.540 expand Show data source
Hydrophobicity(logP)
0.386 expand Show data source
Storage Warning
Air Sensitive expand Show data source
Corrosive/Store under Argon/Air Sensitive expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3267 expand Show data source
UN3267 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
8 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
34 expand Show data source
34-37 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
R expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
H314-H318-H227 expand Show data source
GHS Precautionary statements
P210-P260-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 3267 8/PG 3 expand Show data source
Purity
≥97.0% (GC) expand Show data source
95% expand Show data source
95+% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C4H9NS expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 196274 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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