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| CAS No.: | 2877-26-1 |
|---|---|
| Name: | Octadecyl isothiocyanate |
| Molecular Structure: | |
|
|
|
| Formula: | C19H37NS |
| Molecular Weight: | 311.575 |
| Synonyms: | Isothiocyanicacid, octadecyl ester (6CI,7CI,8CI);Octadecyl isothiocyanate;1-isothiocyanatooctadecane; |
| EINECS: | 220-722-1 |
| Density: | 0.88 g/cm3 |
| Melting Point: | 29-33 °C |
| Boiling Point: | 370.3 °C at 760mmHg |
| Flash Point: | 188.8°C |
| Appearance: | White to off-white liquid above room te. |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 36/37/39-26 |
| PSA: | 44.45000 |
| LogP: | 7.35070 |
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- 852475-26-4MC1568
- 1226922-35-5
C6H15N*C19H39NS2
- 2877-26-1
1-isothiocyanatooctadecane
| Conditions | Yield |
|---|---|
| With sodium hydrogencarbonate; tetrapropylammonium tribromide In water; ethyl acetate Cooling; Green chemistry; | 88% |
- 2877-26-1
1-isothiocyanatooctadecane
| Conditions | Yield |
|---|---|
| With sodium hydroxide In 1,4-dioxane for 3h; | 73% |
| Conditions | Yield |
|---|---|
| With dicyclohexyl-carbodiimide In diethyl ether for 5h; Ambient temperature; | 61% |
| Conditions | Yield |
|---|---|
| With carbon disulfide; ammonia; water und Behandeln des Reaktionsgemisches mit Dichlormethan und mit wss.Natriumchlorit-Loesung; |
| Conditions | Yield |
|---|---|
| With 2,2'-azobis(isobutyronitrile); tri-n-butyl-tin hydride In xylene Heating; | 80% |
- 2877-26-1
1-isothiocyanatooctadecane
- 452304-59-5
(1R,2R)-2-amino-1-(diphenylphosphino)-cyclohexane
- 1192240-72-4
C37H59N2PS
| Conditions | Yield |
|---|---|
| In dichloromethane at 20℃; | 78% |
- 2877-26-1
1-isothiocyanatooctadecane
- 91926-84-0
β-lactosylamine
- 91876-78-7
1-[(2R,3R,4R,5S,6R)-3,4-Dihydroxy-6-hydroxymethyl-5-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-tetrahydro-pyran-2-yl]-3-octadecyl-thiourea
| Conditions | Yield |
|---|---|
| In various solvent(s) at 45℃; for 24h; | 57% |
- 2877-26-1
1-isothiocyanatooctadecane
- 60585-75-3
octadecyl-thiourea
| Conditions | Yield |
|---|---|
| With ammonia; water |
| Conditions | Yield |
|---|---|
| With diethyl ether | |
| With benzene |
- 2877-26-1
1-isothiocyanatooctadecane
- 100175-27-7
Octadecyl-isocyaniddichlorid
| Conditions | Yield |
|---|---|
| With chlorine In Petroleum ether |
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Specification
The Octadecyl isothiocyanate, with the CAS registry number 2877-26-1 and EINECS registry number 220-722-1, has the systematic name of 1-isothiocyanatooctadecane. It is a kind of white to beige crystalline low melting solid, and the molecular formula is C19H37NS.
The characteristics of this chemical are as followings: (1)ACD/LogP: 9.97; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.97; (4)ACD/LogD (pH 7.4): 9.97; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 6332145; (8)ACD/KOC (pH 7.4): 6332145; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 17; (12)Polar Surface Area: 44.45 Å2; (13)Index of Refraction: 1.483; (14)Molar Refractivity: 100.3 cm3; (15)Molar Volume: 351 cm3; (16)Polarizability: 39.76×10-24cm3; (17)Surface Tension: 31.1 dyne/cm; (18)Density: 0.88 g/cm3; (19)Flash Point: 188.8 °C; (20)Enthalpy of Vaporization: 59.29 kJ/mol; (21)Boiling Point: 370.3 °C at 760 mmHg; (22)Vapour Pressure: 2.38E-05 mmHg at 25°C.
You should be cautious while dealing with this chemical. The chemical is harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: S=C=N/CCCCCCCCCCCCCCCCCC
(2)InChI: InChI=1/C19H37NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21/h2-18H2,1H3
(3)InChIKey: VJIRSSFEIRFISD-UHFFFAOYAQ