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931-53-3 molecular structure
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isocyanocyclohexane

ChemBase ID: 150976
Molecular Formular: C7H11N
Molecular Mass: 109.16894
Monoisotopic Mass: 109.08914936
SMILES and InChIs

SMILES:
[C-]#[N+]C1CCCCC1
Canonical SMILES:
[C-]#[N+]C1CCCCC1
InChI:
InChI=1S/C7H11N/c1-8-7-5-3-2-4-6-7/h7H,2-6H2
InChIKey:
XYZMOVWWVXBHDP-UHFFFAOYSA-N

Cite this record

CBID:150976 http://www.chembase.cn/molecule-150976.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
isocyanocyclohexane
IUPAC Traditional name
cyclohexyl isocyanide
Synonyms
Isocyanocyclohexane
Cyclohexyl isocyanide
异氰环己烷
环己基异腈
CAS Number
931-53-3
EC Number
213-238-7
MDL Number
MFCD00003839
Beilstein Number
3662332
PubChem SID
162245135
24848099
24857713
PubChem CID
79129

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 79129 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.160284  H Acceptors
H Donor LogD (pH = 5.5) -0.15913847 
LogD (pH = 7.4) -0.15913847  Log P -0.15913847 
Molar Refractivity 42.5258 cm3 Polarizability 13.232952 Å3
Polar Surface Area 4.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
170.6 °F expand Show data source
77 °C expand Show data source
Density
0.878 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.45(lit.) expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2810 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
Packing Group
2 expand Show data source
Risk Statements
23/24/25 expand Show data source
Safety Statements
24/25-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H331 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-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
RID/ADR
UN 2810 6.1/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (GC) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
C6H11NC expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 133302 external link
Packaging
1, 5 g in ampule
Sigma Aldrich - 29440 external link
Other Notes
Review1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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