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Cyclohexyl isocyanide

HCID 79129
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Basic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
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Basic information

CAS
931-53-3
Standard SMILES
[C-]#[N+]C1CCCCC1
InChIKey
XYZMOVWWVXBHDP-UHFFFAOYSA-N
Molecular formula
C7H11N
Average molar mass
109.17 g/mol
Monoisotopic mass
109.08914935

Overview

Cyclohexyl isocyanide is an isocyanide having a cyclohexyl group attached to nitrogen. It is a conjugate base of a cyclohexyl isocyanide(1+).

Names & identifiers

Preferred name
Cyclohexyl isocyanide
IUPAC
isocyanocyclohexane
English name
Cyclohexyl isocyanide
Molecular formula
C7H11N
Molecular weight
109.17

Names & synonyms

Cyclohexyl isocyanide931-53-3IsocyanocyclohexaneCyclohexane, isocyano-CyclohexaneisonitrileN-CyclohexylisocyanideNSC-60128N7L87QP9YGCHEBI:17966DTXSID90239266RefChem:580810DTXCID10161757
Show more names
HANSA ISN-0519BIO-FARMA BF001328Cyclohexyl #niso-cyanideCyclohexyl isocyanide,99%Cyclohexyl isocyanide 98%
213-238-7CyclohexylisocyanideCyclohexyl isonitrileMFCD00003839CYIcyclohexylisonitrileIsocyano-cyclohexaneEINECS 213-238-7

Database identifiers

CAS
931-53-3
PubChem CID
79129
DTXSID
DTXSID90239266
ChEBI
CHEBI:17966
UNII
N7L87QP9YG
EC Number
213-238-7
Nikkaji
J1.169.788G、J298.513F

Properties

Computed structural propertiesFilling in

XLogP
1.7
Topological polar surface area
4.4 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
0
Heavy atoms
8
Formal charge
0
Complexity
103

Physicochemical properties

Melting point
6.45 °C · 6.45°C
Boiling point
173 · 173-176 °C
Density
0.878 g/mL · 0.878 g/mL at 25 °C(lit.)
refractive index
20 · n20/D 1.45(lit.)
Flash point
170 °F · 170 °F
storage temp.
2 °C · Store at +2°C to +8°C.
form
Liquid
color
Clear colorless to slightly brown
BRN
3662332 · 3662332
Stability
Stable. Incompatible with strong acids, strong bases, strong reducing agents, strong oxidizing agents. Flammable.
InChI
InChI=1S/C7H11N/c1-8-7-5-3-2-4-6-7/h7H,2-6H2
InChIKey
XYZMOVWWVXBHDP-UHFFFAOYSA-N
SMILES
C1([N+]#[C-])CCCCC1
CAS DataBase Reference
931 · 931-53-3(CAS DataBase Reference)
UNSPSC Code
12352117 · 12352117

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationCyclohexyl isocyanide: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 3 (100%)

Safety data

F
10-13-21
PPE
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
ridadr
UN 2810 6.1/PG 2
hs_code
29299090
risk_code
20/21/22-23/24/25
Signal word
Danger
Symbol(GHS)
GHS06
hazard_code
Xn,T
safety_code
36/37-45-24/25
hazard_class
6.1
Storage Class
6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

Chemistry & industry

Applications · 2 items

UsesCyclohexyl Isocyanide can be used as novel arginase inhibitors to treat diseases.

General DescriptionCyclohexyl isocyanide reacts with dimethyl acetylenedicarboxylate to give a mixture of cyclopenta[b]pyridine derivatives, azaspirononatriene derivative and the azabicyclononatriene. It reacts with dialkyl acetylenedicarboxylates to form 1:1 intermediate which on facile addition to 1-benzylisatin and tryptantrin yields highly functionalized novel unsaturated γ-spiroiminolactones.

Preparation methods · 1 item

PreparationCAUTION: Use a well-ventilated hood and take all precautions before using phosgene.To a flask equipped as in Preparation 3-1 is added 1.27 kg (10.0 moles) of N-cyclohexylformamide, 3.20 liters of triethylamine, and 4.50 liters of methylene chloride. The solution is stirred while phosgene is rapidly added (300-400 gm/hr) to cause vigorous refluxing. Refluxing ceases after 1.04 kg (10.2 moles) of phosgene have been added and the addition is stopped. The reaction mixture is cooled to 22-25°C, 400 gm (23.5 moles) of ammonia gas added over a period of 1-2 hr, the mixture filtered then concentrated under reduced pressure, and the residue distilled to afford 955 gm (88%), b.p. 67-72°C (14 mm Hg).

Upstream & downstream products

Downstream products

N,N'-DicyclohexylureaN-Methylcyclohexylamine

Additional notes

DefinitionChEBI: Cyclohexyl isocyanide is an isocyanide having a cyclohexyl group attached to nitrogen. It is a conjugate base of a cyclohexyl isocyanide(1+).

Related reactions

487 records
New reaction record
HRID 7511 reaction equation
HRID 7511As reactantuspto-grants-2006_08
HRID 7512 reaction equation
HRID 7512As reactantuspto-grants-2006_08
HRID 7513 reaction equation
HRID 7513As reactantuspto-grants-2006_08
HRID 7518 reaction equation
HRID 7518As reactantuspto-grants-2006_08
HRID 7519 reaction equation
HRID 7519As reactantuspto-grants-2006_08
HRID 7520 reaction equation
HRID 7520As reactantuspto-grants-2006_08
HRID 7521 reaction equation
HRID 7521As reactantuspto-grants-2006_08
HRID 7522 reaction equation
HRID 7522As reactantuspto-grants-2006_08
Page 1 of 61

Compound notes

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On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
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NACRES
22 · NA.22
Symbol(GHS)
6 · GHS06
Signal word
Danger
Hazard statements
301 · H301+H311+H331
Precautionary statements
261 · P261-P264-P280-P301+P310-P302+P352+P312-P304+P340+P311
PPE
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes
Xn,T
Risk Statements
20 · 20/21/22-23/24/25
Safety Statements
36 · 36/37-45-24/25
RIDADR
2810 · UN 2810 6.1/PG 2
WGK Germany
3 · 3
F
10 · 10-13-21
HazardClass
6.1 · 6.1
PackingGroup
III
HS Code
29299090 · 29299090
Storage Class
6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications
3 DermalAcute · Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 Oral
Limited Quantities
5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities
Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
packing_group
III
Hazard statements
H301+H311+H331
Limited Quantities
5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities
Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications
Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 Oral
Precautionary statements
P261-P264-P280-P301+P310-P302+P352+P312-P304+P340+P311