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56601-42-4 molecular structure
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56601-42-4 molecular structure
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isothiocyanatocyclopropane

ChemBase ID: 58045
Molecular Formular: C4H5NS
Molecular Mass: 99.1542
Monoisotopic Mass: 99.01427017
SMILES and InChIs

SMILES:
 C(=NC1CC1)=S
Canonical SMILES:
 S=C=NC1CC1
InChI:
 InChI=1S/C4H5NS/c6-3-5-4-1-2-4/h4H,1-2H2
InChIKey:
 JGFBQFKZKSSODQ-UHFFFAOYSA-N

Cite this record

CBID:58045 http://www.chembase.cn/molecule-58045.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
isothiocyanatocyclopropane
IUPAC Traditional name
isothiocyanatocyclopropane
Synonyms
Isothiocyanatocyclopropane
Isothiocyanatocyclopropane
Cyclopropyl isothiocyanate
Cyclopropyl isothiocyanate
异硫氰酸环丙酯
CAS Number
56601-42-4
EC Number
260-278-6
MDL Number
MFCD00040874
Beilstein Number
3600974
PubChem SID
162062808
PubChem CID
92463

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Sigma Aldrich 709352 external link Add to cart
Alfa Aesar L11985 external link Add to cart
Matrix Scientific 063222 external link Add to cart
Maybridge TL00280 external link Add to cart
Apollo Scientific OR30127 external link Add to cart
InterBioScreen BB_SC-5675 external link Add to cart
PubChem 92463 external link
Data Source Data ID Price
Sigma Aldrich
709352 external link Add to cart Please log in.
Alfa Aesar
L11985 external link Add to cart Please log in.
Matrix Scientific
063222 external link Add to cart Please log in.
Maybridge
TL00280 external link Add to cart Please log in.
Apollo Scientific
OR30127 external link Add to cart Please log in.
InterBioScreen
BB_SC-5675 external link Add to cart Please log in.
Data Source Data ID
PubChem 92463 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 1  H Donor 0 
LogD (pH = 5.5) 1.5352145  LogD (pH = 7.4) 1.5352145 
Log P 1.5352145  Molar Refractivity 28.5403 cm3
Polarizability 11.250191 Å3 Polar Surface Area 12.36 Å2
Rotatable Bonds 1  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
53°C/20mm expand Show data source
87-88°C/35mmHg expand Show data source
87-88°C/35mm expand Show data source
Flash Point
129.2 °F expand Show data source
54 °C expand Show data source
54.4°C expand Show data source
57°C(134°F) expand Show data source
Density
1.053 expand Show data source
1.053 g/mL at 25 °C expand Show data source
1.070 expand Show data source
Refractive Index
1.5480 expand Show data source
n20/D 1.552 expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
MOISTURE SENSITIVE, KEEP COLD, TOXIC, FLAMMABLE expand Show data source
Toxic/Corrosive/Flammable/Moisture Sensitive/Stench/Keep Cold/Store under Argon expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2922 expand Show data source
UN2929 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
6.1 expand Show data source
8 expand Show data source
Packing Group
3 expand Show data source
II expand Show data source
Risk Statements
10-23/25-34 expand Show data source
23/25-34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
否 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H301-H314-H331 expand Show data source
H301-H330-H314-H318-H226 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338-P310 expand Show data source
P280-P305+P351+P338-P309-P310 expand Show data source
RID/ADR
UN 2922 8/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C4H5NS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 709352 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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