Cyclohexyl isocyanate supplier

Name
Isocyanatocyclohexane
EINECS 221-639-3
CAS No. 3173-53-3
Article Data116
CAS DataBase
Density 1.05 g/cm³
Solubility Decomposes in water
Melting Point -80 °C
Formula C₇H₁₁NO
Boiling Point 169 °C at 760 mmHg
Molecular Weight 125.17
Flash Point 48.9 °C
Transport Information UN 2488 6.1/PG 1
Appearance colourless or light yellow liquid
Safety 26-28-36/37-45-57-36/37/39-29-28A-23-16
Risk Codes 10-21/22-26-36/37/38-42-50-34
Molecular Structure
Hazard Symbols T+, N
Synonyms Isocyanicacid, cyclohexyl ester (6CI,7CI,8CI);Cyclohexane isocyanate;Isocyanatocyclohexane;
PSA 29.43000
LogP 1.65490

Synthetic route

: 32315-10-9
bis(trichloromethyl) carbonate

: 108-91-8
cyclohexylamine

: 3173-53-3
Cyclohexyl isocyanate

Conditions

Conditions	Yield
Stage #1: cyclohexylamine With hydrogenchloride In water; toluene at 85℃; for 3h; pH=4; Stage #2: bis(trichloromethyl) carbonate In toluene at 100℃; for 1.5h; Solvent; Temperature; pH-value; Inert atmosphere;	99%
With triethylamine In dichloromethane Heating;
In toluene at 100℃; Cooling with ice;

: 5817-68-5
cyclohexyl-carbamic acid methyl ester

: 3173-53-3
Cyclohexyl isocyanate

Conditions

Conditions	Yield
With tetrachlorosilane at 50 - 95℃; for 1h;	98.4%
With 2-chloro-1,3,2-benzodioxaborole; triethylamine In toluene 1.) reflux, 5 min, 2.) 0.5 h;	98 % Chromat.
With montmorillonite K-10 In 1,2-dichloro-benzene at 183℃; for 5h;	12 % Chromat.

: 629-50-5
Tridecane

: 108-91-8
cyclohexylamine

: 3173-53-3
Cyclohexyl isocyanate

Conditions

Conditions	Yield
With trichlorophosphate In carbamic acid cyclohexyl ester; acetonitrile	98%

: 20190-03-8
cyclohexylammonium N-cyclohexylcarbamate

: 108-91-8
cyclohexylamine

: 3173-53-3
Cyclohexyl isocyanate

Conditions

Conditions	Yield
With tetrachlorosilane In tetrahydrofuran	98%

: 2387-23-7
1,3-Dicyclohexylurea

A: 3173-53-3
Cyclohexyl isocyanate

B: Cyclohexyl-(dichloro-phenyl-silanyl)-amine

Conditions

Conditions	Yield
With Phenyltrichlorosilane at 192 - 205℃; for 4h;	A 97% B n/a

: 124-38-9
carbon dioxide

: 108-91-8
cyclohexylamine

: 3173-53-3
Cyclohexyl isocyanate

Conditions

Conditions	Yield
With di-isopropyl azodicarboxylate; triphenylphosphine In dichloromethane at -78 - 20℃; under 760 Torr;	80%
With triethylamine; phosphorus trichloride 1.) acetonitrile, 1 atm, 0 deg C, 2.) acetonitrile; Yield given. Multistep reaction;
With di-isopropyl azodicarboxylate; triphenylphosphine 1.) dichloromethane, -5 deg C to -10 deg C, 2.) dichloromethane, -78 deg C, ambient temp.; Yield given; Multistep reaction;

: 124-38-9
carbon dioxide

: 66949-28-8
(cyclohexylimino)triphenylphosphorane

: 3173-53-3
Cyclohexyl isocyanate

Conditions

Conditions	Yield
In benzene for 2h; Heating;	73%

: 108-85-0
1-bromocyclohexane

: 20236-50-4
silver (I) nitro cyanamide

: 3173-53-3
Cyclohexyl isocyanate

Conditions

Conditions	Yield
In benzene at 25℃; for 24h;	70%
With magnesium sulfate In benzene at 25℃; for 24h;	70%

: 65351-52-2
O-methyl cyclohexylcarbamothioate

: 3173-53-3
Cyclohexyl isocyanate

Conditions

Conditions	Yield
With dichloromethylenedimethyliminium chloride; triethylamine for 2h; Ambient temperature;	62%

: 98-89-5
Cyclohexanecarboxylic acid

: 3173-53-3
Cyclohexyl isocyanate

Conditions

Conditions	Yield
With N,N,N',N'-tetramethyl-1,8-diaminonaphthalene In tetrahydrofuran for 6h; Heating;	60.5%
Multi-step reaction with 3 steps 1.1: triethylamine / tetrahydrofuran / 0.08 h / -10 °C / Inert atmosphere 1.2: 2 h / -10 °C / Inert atmosphere 2.1: sodium azide / water / 1 h / -10 °C / Inert atmosphere 3.1: toluene / 1 h / Inert atmosphere; Reflux View Scheme
Multi-step reaction with 3 steps 1: acetonitrile / 1 h / 20 °C 2: hydroxylamine / acetonitrile; water / 14 h / 23 °C 3: 4-Nitrobenzenesulfonyl chloride; N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 2 h / 0 °C / Inert atmosphere View Scheme
With diphenyl phosphoryl azide; triethylamine In toluene at 50℃; for 2h;
Multi-step reaction with 3 steps 1.1: potassium carbonate / water / Microwave irradiation 1.2: 0.75 h / Sonication 2.1: sodium azide / acetonitrile / 1.5 h / Sonication 3.1: acetonitrile View Scheme

: 75-44-5
phosgene

: 5577-68-4
cyclohexylamino-trimethyl-silane

: 3173-53-3
Cyclohexyl isocyanate

Conditions

Conditions	Yield
In toluene at 0℃;	55%

: N-cyclohexyl-N'-(2,2-dimethyl-3-butynoyl)-N'-(3-pyridyl)urea

A: 3173-53-3
Cyclohexyl isocyanate

B: 2,2-dimethyl-N-(3-pyridyl)-3-butynamide

Conditions

Conditions	Yield
In benzene for 1h; Heating;	A n/a B 54%

: 13144-62-2
2-(cyclohexylamino)-2-oxoacetic acid

A: 3299-64-7
N,N'-dicyclohexyloxamide

B: 3173-53-3
Cyclohexyl isocyanate

Conditions

Conditions	Yield
With ammonium peroxydisulfate; silver nitrate In hexane; water at 40℃; for 3h;	A 24% B 52%

: 110-82-7
cyclohexane

MnIIITPP(NCO): MnIIITPP(NCO)

A: 3173-53-3
Cyclohexyl isocyanate

B: 108-93-0
cyclohexanol

Conditions

Conditions	Yield
With iodosylbenzene In dichloromethane; water for 12h;	A 7% B 51%

...Expand

: N-chlorocyclohexyl carboxamide

: 3173-53-3
Cyclohexyl isocyanate

Conditions

Conditions	Yield
With triethylamine In hexane; acetonitrile	46%

: 61031-55-8
3-cyclohexyl-4-hydroxy-5,5-dimethyl-4-phenyl-oxazolidin-2-one

A: 7473-98-5
2-hydroxy-2-methylpropiophenone

B: 3155-01-9
3-hydroxy-3-phenyl-butan-2-one

C: 3173-53-3
Cyclohexyl isocyanate

D: 2387-23-7
1,3-Dicyclohexylurea

Conditions

Conditions	Yield
In benzene at 550℃; Further byproducts given;	A 6% B 11% C 20% D 20%

...Expand

: 96-49-1
[1,3]-dioxolan-2-one

: 108-91-8
cyclohexylamine

A: 3173-53-3
Cyclohexyl isocyanate

B: 2387-23-7
1,3-Dicyclohexylurea

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In dichloromethane	A 13% B n/a

...Expand

: 75-09-2
dichloromethane

: 108-91-8
cyclohexylamine

: 3173-53-3
Cyclohexyl isocyanate

Conditions

Conditions	Yield
With aluminium trichloride; biphenyl; triethylamine	9%

: 75-44-5
phosgene

: 4998-76-9
cyclohexylamine hydrochloride

: 3173-53-3
Cyclohexyl isocyanate

Conditions

Conditions	Yield
With toluene at 125℃;
With toluene at 125℃;

: 1541-19-1
ethyl N-cyclohexylcarbamate

A: 13275-10-0
1,3,5-Tricyclohexyl-s-triazine-2,4,6(1H,3H,5H)-trione

B: 3173-53-3
Cyclohexyl isocyanate

Conditions

Conditions	Yield
With calcium oxide

: 79-37-8
oxalyl dichloride

: 3173-53-3
Cyclohexyl isocyanate

: 91467-11-7
5,5-Dichloro-3-cyclohexyl-oxazolidine-2,4-dione

Conditions

Conditions	Yield
at 95℃; for 16h;	100%

: 2935-90-2
Methyl 3-mercaptopropionate

: 3173-53-3
Cyclohexyl isocyanate

: 78614-27-4
3-Cyclohexylcarbamoylsulfanyl-propionic acid methyl ester

Conditions

Conditions	Yield
N-benzyl-trimethylammonium hydroxide In diethyl ether	100%

: 696-63-9
4-Methoxybenzenethiol

: 3173-53-3
Cyclohexyl isocyanate

: 65236-05-7
S-(4-methoxyphenyl) cyclohexylcarbamothioate

Conditions

Conditions	Yield
With triethylamine In diethyl ether	100%

: 1100255-87-5
C31H39N3O3

: 3173-53-3
Cyclohexyl isocyanate

: 1175513-07-1
C38H50N4O4

Conditions

Conditions	Yield
In dichloromethane at 20℃;	100%

: 128657-58-9
4,6-O-benzylidene-2-amino-2-deoxy-methyl-α-D-glucopyranoside

: 3173-53-3
Cyclohexyl isocyanate

: 1242280-88-1
C21H30N2O6

Conditions

Conditions	Yield
In tetrahydrofuran at 20℃;	100%

: 3173-53-3
Cyclohexyl isocyanate

: 74-89-5
methylamine

: 39804-96-1
1-cyclohexyl-3-methylurea

Conditions

Conditions	Yield
With pyridine In dichloromethane at 20℃;	100%

: 3173-53-3
Cyclohexyl isocyanate

: 79815-18-2
methyl (3S)-1,2,3,4-tetrahydro-β-carboline-3-carboxylate

: 1346787-38-9
(S)-methyl 2-(cyclohexylcarbamoyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

Conditions

Conditions	Yield
In dichloromethane at 20℃;	100%

: 1358787-36-6
C16H13FN4

: 3173-53-3
Cyclohexyl isocyanate

: 1358787-77-5
C23H24FN5O

Conditions

Conditions	Yield
In dichloromethane	100%

: 67-56-1
methanol

: 3173-53-3
Cyclohexyl isocyanate

: 5817-68-5
cyclohexyl-carbamic acid methyl ester

Conditions

Conditions	Yield
With dibutyltin dilaurate at 50℃; for 6h;	100%
In dichloromethane at 20℃; for 4.5h; Inert atmosphere;	10 mg

: C15H21NO6

: 3173-53-3
Cyclohexyl isocyanate

: C22H32N2O7

Conditions

Conditions	Yield
In tetrahydrofuran at 20℃;	100%

: C42H55NTi

: 3173-53-3
Cyclohexyl isocyanate

: C56H77N3O2Ti

Conditions

Conditions	Yield
In benzene at 20℃; for 336h; Schlenk technique; Inert atmosphere; Glovebox;	100%

: C23H22Cl2N6

: 3173-53-3
Cyclohexyl isocyanate

: 3-{1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-methylpiperidin-4-yl}-1-cyclohexylurea

Conditions

Conditions	Yield
With triethylamine In tetrahydrofuran at 20℃; for 15h;	100%

: 36016-38-3
tert-Butyl N-hydroxycarbamate

: 3173-53-3
Cyclohexyl isocyanate

: 78613-54-4
C12H22N2O4

Conditions

Conditions	Yield
In benzene Heating;	99%

: 3173-53-3
Cyclohexyl isocyanate

: 1,3,3-trimethyl-6-azabicyclo<3.2.1>octane

: (1S,5R)-1,3,3-Trimethyl-6-aza-bicyclo[3.2.1]octane-6-carboxylic acid cyclohexylamide

Conditions

Conditions	Yield
In toluene	99%

: 3173-53-3
Cyclohexyl isocyanate

: 13275-10-0
1,3,5-Tricyclohexyl-s-triazine-2,4,6(1H,3H,5H)-trione

Conditions

Conditions	Yield
With 1,3-bis(2,6-diisopropylphenyl)dihydroimidazol-2-ylidene at 20℃; for 1h;	99%
With sodium dibenzylamide In diethyl ether at 20℃; for 0.0333333h; Inert atmosphere;	98%
With 1,3-dimethyl-4,5-diphenyl-2-(propan-2-ylidene)-2,3-dihydro-1H-imidazole In toluene at 20℃; for 48h; Inert atmosphere; Glovebox;	88%

: 3173-53-3
Cyclohexyl isocyanate

: 2387-23-7
1,3-Dicyclohexylurea

Conditions

Conditions	Yield
With [Pr(SPh)3(THF)3] In tetrahydrofuran at 60℃; for 12h; Inert atmosphere;	99%
With Trimethylsilanol In acetonitrile at 20℃; Green chemistry;	92%
With Ta(η5-C5Me5)(η3-1-phenylallyl)2 In toluene for 12h; Ambient temperature;	89%

: 123-30-8
4-amino-phenol

: 3173-53-3
Cyclohexyl isocyanate

: 38652-23-2
1-cyclohexyl-3-(4-hydroxyphenyl)urea

Conditions

Conditions	Yield
With pyridine for 6h;	99%
In hexane at 20℃;	86%
In acetonitrile at 20℃; for 6h;	82%

: 3173-53-3
Cyclohexyl isocyanate

: 3218-02-8
cyclohexylmethylamine

: 2222-58-4
1-Cyclohexyl-3-cyclohexylmethyl-urea

Conditions

Conditions	Yield
In hexane at 20℃;	99%

: 281197-79-3
N2-[3-(1H-imidazol-1-yl)propyl]-N2,4-bis(phenylmethyl)-1,2(R)-piperazinecarboxamide

: 3173-53-3
Cyclohexyl isocyanate

: 281197-75-9
N1-cyclohexyl-N2-[3-(1H-imidazol-1-yl)propyl]-N2,4-bis(phenylmethyl)-1,2(R)-piperazinedicarboxamide

Conditions

Conditions	Yield
In dichloromethane at 20℃;	99%

: C21H33N2OP

: 3173-53-3
Cyclohexyl isocyanate

: C28H44N3O2P

Conditions

Conditions	Yield
In toluene at 20℃; for 0.0833333h; Inert atmosphere;	99%

: 1249-75-8, 5405-42-5, 15074-01-8, 15074-02-9, 20231-51-0, 63814-53-9, 106757-10-2, 125412-30-8
methyl lithocholate

: 3173-53-3
Cyclohexyl isocyanate

: methyl 3α-(cyclohexylcarbamoyl)oxy-5β-cholan-24-oate

Conditions

Conditions	Yield
In toluene Reflux; Inert atmosphere;	99%

: 110-89-4
piperidine

: 3173-53-3
Cyclohexyl isocyanate

: 10581-07-4
N-cyclohexyl-N',N'-pentamethylenediylurea

Conditions

Conditions	Yield
In hexane	98.3%

: 70-55-3
toluene-4-sulfonamide

: 3173-53-3
Cyclohexyl isocyanate

: 664-95-9
glycyclamide

Conditions

Conditions	Yield
copper(l) chloride In N,N-dimethyl-formamide for 24h; Ambient temperature;	98%
With copper(l) chloride In nitromethane at 20℃; for 2h; Milling;	88%
Stage #1: toluene-4-sulfonamide With potassium carbonate In acetone for 1.5h; Heating; Stage #2: Cyclohexyl isocyanate for 16h; Heating;	46.6%
With boron trifluoride diethyl etherate In diethyl ether Ambient temperature;	40%
With aluminium trichloride

: 100541-09-1
4-p-Chlorphenyl-5-p-chlorphenylimino-1,2,4-dithiazolidin-3-on

: 3173-53-3
Cyclohexyl isocyanate

: 139119-14-5
4-(4-Chloro-phenyl)-5-[(E)-4-chloro-phenylimino]-2-cyclohexyl-[1,2,4]thiadiazolidin-3-one

Conditions

Conditions	Yield
at 90 - 100℃;	98%

: 41365-74-6
3,3-diethoxypropionic amide

: 3173-53-3
Cyclohexyl isocyanate

: 3-Cyclohexylamino-3H-pyridine-2,6-dione

Conditions

Conditions	Yield
In toluene for 18h; Heating;	98%

: 3173-53-3
Cyclohexyl isocyanate

: 105516-47-0
{[2-(4-Methylphenyl)-1-phenylvinyl]imino}triphenylphosphoran

A: 105516-58-3
Cyclohexyl-((E)-1-phenyl-2-p-tolyl-vinyl)-carbodiimide

B: 791-28-6
Triphenylphosphine oxide

Conditions

Conditions	Yield
In benzene Ambient temperature;	A 94% B 98%

...Expand

: 1809-20-7
diisopropyl hydrogenphosphonate

: 3173-53-3
Cyclohexyl isocyanate

: 174782-11-7
diisopropyl (cyclohexylamino)carbonylphosphonate

Conditions

Conditions	Yield
With C38H67N2O2Si2Y In neat (no solvent) at 20℃; for 0.0833333h; Schlenk technique;	98%
With sodium	62%

Cyclohexyl isocyanate Chemical Properties

Molecular Structure of Cyclohexyl isocyanate (CAS NO.3173-53-3):

IUPAC Name: isocyanatocyclohexane
Molecular Formula: C₇H₁₁NO
Molecular Weight: 125.168340 g/mol
Melting Point: -80 °C
H bond acceptors: 2
H bond donors: 0
Freely Rotating Bonds: 1
Polar Surface Area: 29.43 Å²
Index of Refraction: 1.522
Molar Refractivity: 36.15 cm³
Molar Volume: 118.4 cm³
Surface Tension: 38.6 dyne/cm
Density: 1.05 g/cm³
Flash Point: 48.9 °C
Enthalpy of Vaporization: 40.54 kJ/mol
Boiling Point: 169 °C at 760 mmHg
Vapour Pressure: 1.58 mmHg at 25°C
Storage temp: Flammables area
Water Solubility: decomposes
Sensitive: Moisture
BRN: 507983
Appearance: Colorless to pale yellow liquid, lachrymator
Stability: Stability Flammable. Incompatible with water, strong oxidizing agents, alcohols, strong bases, amines, acids, copper alloys, aluminium. May polymerize if exposed to moisture.
Categories of Cyclohexyl isocyanate (CAS NO.3173-53-3): Pharmaceutical Intermediates; API intermediates; Isocyanates; Nitrogen Compounds; Organic Building Blocks

Cyclohexyl isocyanate Toxicity Data With Reference

1.	mmo-sat 150 µg/plate ABCHA6 44,3017,80
2.	ipr-mus LD50:13 mg/kg	NCISP* National Cancer Institute Screening Program Data Summary, Developmental Therapeutics Program, Bethesda, MD 20205 JAN86 .
3.	ivn-mus LD50:18 mg/kg	CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) NX#04502 .

Cyclohexyl isocyanate Consensus Reports

Reported in EPA TSCA Inventory.

Cyclohexyl isocyanate Safety Profile

Safety Information of Cyclohexyl isocyanate (CAS NO.3173-53-3):
Hazard Codes: T+ ,N
Risk Statements: 10-21/22-26-36/37/38-42-50-34
10:Flammable
21/22:Harmful in contact with skin and if swallowed
26:Very toxic by inhalation
34:Causes burns
42:May cause sensitization by inhalation
50:Very toxic to aquatic organisms
Safety Statements: 26-28-36/37-45-57-36/37/39-29-28A-23-16
16 Keep away from sources of ignition - No smoking.
23:Do not inhale gas/fumes/vapour/spray
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
28A:After contact with skin, wash immediately with plenty of water
29:Do not empty into drains
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
45:In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible)
57:Use appropriate containment to avoid environmental contamination
RIDADR: UN 2488 6.1/PG 1
WGK Germany: 2
RTECS: NQ8650000
F: 10-19-21
HazardClass: 6.1
PackingGroup: I
HS Code: 29291090
Poison by intravenous and intraperitoneal routes. Mutation data reported. A flammable liquid when exposed to heat or flame. When heated to decomposition it emits toxic fumes of NO_x. See also CYANATES and ESTERS.

Cyclohexyl isocyanate Standards and Recommendations

DOT Classification: 6.1; Label: Poison; DOT Class: 6.1; Label: Poison, Flammable Liquid; DOT Class: 3; Label: Flammable Liquid, Poison

Cyclohexyl isocyanate Specification

Cyclohexyl isocyanate , with CAS number of 3173-53-3, can be called Isocyanicacid, cyclohexyl ester (6CI,7CI,8CI) ; Cyclohexylisocyanate ; Isocyanatocyclohexane . Cyclohexyl isocyanate (CAS NO.3173-53-3) is used as an intermediate for medicine or synthetic pesticide such as hexazinone which is herbicide.

Product Name

Isocyanatocyclohexane

Synthetic route

Cyclohexyl isocyanate Chemical Properties

Cyclohexyl isocyanate Toxicity Data With Reference

Cyclohexyl isocyanate Consensus Reports

Cyclohexyl isocyanate Safety Profile

Cyclohexyl isocyanate Standards and Recommendations

Cyclohexyl isocyanate Specification

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