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| CAS No.: | 3173-53-3 |
|---|---|
| Name: | Isocyanatocyclohexane |
| Article Data: | 116 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H11NO |
| Molecular Weight: | 125.17 |
| Synonyms: | Isocyanicacid, cyclohexyl ester (6CI,7CI,8CI);Cyclohexane isocyanate;Isocyanatocyclohexane; |
| EINECS: | 221-639-3 |
| Density: | 1.05 g/cm3 |
| Melting Point: | -80 °C |
| Boiling Point: | 169 °C at 760 mmHg |
| Flash Point: | 48.9 °C |
| Solubility: | Decomposes in water |
| Appearance: | colourless or light yellow liquid |
| Hazard Symbols: |
 T+,  N
|
| Risk Codes: | 10-21/22-26-36/37/38-42-50-34 |
| Safety: | 26-28-36/37-45-57-36/37/39-29-28A-23-16 |
| Transport Information: | UN 2488 6.1/PG 1 |
| PSA: | 29.43000 |
| LogP: | 1.65490 |
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| 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; |
| 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. |
| 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 | Yield |
|---|---|
| With tetrachlorosilane In tetrahydrofuran | 98% |
| Conditions | Yield |
|---|---|
| With Phenyltrichlorosilane at 192 - 205℃; for 4h; | A 97% B n/a |
| 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; |
| Conditions | Yield |
|---|---|
| In benzene for 2h; Heating; | 73% |
| 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 | Yield |
|---|---|
| With dichloromethylenedimethyliminium chloride; triethylamine for 2h; Ambient temperature; | 62% |
| 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 |
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Chemistry
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
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 . |
Consensus Reports
Reported in EPA TSCA Inventory.
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 NOx. See also CYANATES and ESTERS.
Standards and Recommendations
DOT Classification: 6.1; Label: Poison; DOT Class: 6.1; Label: Poison, Flammable Liquid; DOT Class: 3; Label: Flammable Liquid, Poison
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.