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628-30-8 molecular structure
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1-isothiocyanatopropane

ChemBase ID: 87060
Molecular Formular: C4H7NS
Molecular Mass: 101.17008
Monoisotopic Mass: 101.02992023
SMILES and InChIs

SMILES:
S=C=NCCC
Canonical SMILES:
CCCN=C=S
InChI:
InChI=1S/C4H7NS/c1-2-3-5-4-6/h2-3H2,1H3
InChIKey:
KKASGUHLXWAKEZ-UHFFFAOYSA-N

Cite this record

CBID:87060 http://www.chembase.cn/molecule-87060.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-isothiocyanatopropane
IUPAC Traditional name
propane, 1-isothiocyanato-
Synonyms
n-PROPYL ISOTHIOCYANATE
propyl isothiocyanate
Propyl isothiocyanate
1-Propyl isothiocyanate
异硫氰酸丙酯
异硫氰酸正丙酯
CAS Number
628-30-8
EC Number
211-035-8
MDL Number
MFCD00004823
Beilstein Number
1740199
PubChem SID
162074176
24855341
PubChem CID
69403

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9489805  LogD (pH = 7.4) 1.9489805 
Log P 1.9489805  Molar Refractivity 30.6017 cm3
Polarizability 11.987763 Å3 Polar Surface Area 12.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
152-154°C expand Show data source
153 °C(lit.) expand Show data source
Flash Point
-15 °C expand Show data source
46°C(114°F) expand Show data source
5 °F expand Show data source
Density
0.977 expand Show data source
0.978 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5040 expand Show data source
n20/D 1.504(lit.) expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Flammable Flammable (F) expand Show data source
X expand Show data source
UN Number
2924 expand Show data source
UN2924 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
3 expand Show data source
Packing Group
2 expand Show data source
III expand Show data source
Risk Statements
10-20/21/22-34 expand Show data source
11-20/21/22-34-36/37 expand Show data source
Safety Statements
16-26-27-33-36/37/39-45 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H302-H312-H314-H332-H335 expand Show data source
H301-H311-H332-H314-H318-H226 expand Show data source
GHS Precautionary statements
P210-P261-P280-P305 + P351 + P338-P310 expand Show data source
P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A 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 2924 3/PG 2 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3CH2CH2NCS expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05202982 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 253944 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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