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6142-96-7 molecular structure
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sulfanylidene(13C)methanone

ChemBase ID: 137324
Molecular Formular: COS
Molecular Mass: 61.06775484
Monoisotopic Mass: 60.97034046
SMILES and InChIs

SMILES:
[13C](=O)=S
Canonical SMILES:
O=[13C]=S
InChI:
InChI=1S/COS/c2-1-3/i1+1
InChIKey:
JJWKPURADFRFRB-OUBTZVSYSA-N

Cite this record

CBID:137324 http://www.chembase.cn/molecule-137324.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sulfanylidene(13C)methanone
IUPAC Traditional name
sulfanylidene(13C)methanone
Synonyms
Carbon-13C oxysulfide
Carbonyl-13C sulfide
氧硫化碳-13C
羰基硫-13C
CAS Number
6142-96-7
MDL Number
MFCD00143929
PubChem SID
162231587
24872169
PubChem CID
16213324

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
486469 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213324 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.83331245  LogD (pH = 7.4) 0.83331245 
Log P 0.83331245  Molar Refractivity 14.3753 cm3
Polarizability 5.8268104 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-138 °C(lit.) expand Show data source
Boiling Point
-50 °C(lit.) expand Show data source
Vapor Pressure
9034 mmHg ( 21 °C) expand Show data source
Vapor Density
2.1 (20 °C, vs air) expand Show data source
Mass Shift
M+1 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2204 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
2.3 expand Show data source
Risk Statements
11-20-36/37/38 expand Show data source
Safety Statements
16-26-38 expand Show data source
GHS Pictograms
GHS04 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H280-H315-H319-H331-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338-P311-P410 + P403 expand Show data source
RID/ADR
UN 2204 2.3 expand Show data source
Isotopic Purity
<5 atom % 18O expand Show data source
99 atom % 13C expand Show data source
Linear Formula
13COS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 486469 external link
Packaging
250 mL in Sure-Pac™
Sure/Pac™ cylinder with SS 1/4" male NPT valve
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.
Recommended products
Stainless steel hose adapter Z146838 or stainless steel body mini gas regulator Z513547 is recommended.
Legal Information
Sure/Pac is a trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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