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4404-45-9 molecular structure
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1-isothiocyanatohexane

ChemBase ID: 87063
Molecular Formular: C7H13NS
Molecular Mass: 143.24982
Monoisotopic Mass: 143.07687042
SMILES and InChIs

SMILES:
S=C=NCCCCCC
Canonical SMILES:
CCCCCCN=C=S
InChI:
InChI=1S/C7H13NS/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3
InChIKey:
WXYAXKKXIGHXDS-UHFFFAOYSA-N

Cite this record

CBID:87063 http://www.chembase.cn/molecule-87063.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-isothiocyanatohexane
IUPAC Traditional name
1-hexylisothiocyanate
Synonyms
hexyl isothiocyanate
N-HEXYL ISOTHIOCYANATE
1-Isothiocyanatohexane
n-Hexyl mustard oil
Hexyl isothiocyanate
1-Hexyl isothiocyanate
1-异硫代氰酸己酯
n-己基异硫氰酸酯
异硫氰酸己酯
1-己基异硫代氰酸酯
CAS Number
4404-45-9
EC Number
224-549-2
MDL Number
MFCD00014445
Beilstein Number
1751837
PubChem SID
24871184
162074179
PubChem CID
78120
FEMA ID
4422

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2826865  LogD (pH = 7.4) 3.2826865 
Log P 3.2826865  Molar Refractivity 44.4047 cm3
Polarizability 17.527441 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
136-138 °C/96 mmHg(lit.) expand Show data source
216°C expand Show data source
Flash Point
195.8 °F expand Show data source
90°C(194°F) expand Show data source
91 °C expand Show data source
Density
0.929 g/mL at 25 °C(lit.) expand Show data source
0.933 expand Show data source
Refractive Index
1.4915 expand Show data source
n20/D 1.493(lit.) expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Toxic Toxic (T) expand Show data source
X expand Show data source
UN Number
UN2922 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
III expand Show data source
Risk Statements
20/21/22-34 expand Show data source
23/24/25-36/37/38 expand Show data source
Safety Statements
23-26-36/37/39-45 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H315-H319-H331-H335 expand Show data source
H331-H302-H312-H314-H318-H227 expand Show data source
GHS Precautionary statements
P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P261-P280-P301 + P310-P305 + P351 + P338-P311 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
Purity
95% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3(CH2)5NCS expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05202941 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W442200 external link
Packaging
5, 100 g in glass bottle
Sigma Aldrich - 475912 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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