Octadecyl isothiocyanate supplier

Name
Octadecyl isothiocyanate
EINECS 220-722-1
CAS No. 2877-26-1
Article Data5
CAS DataBase
Density 0.88 g/cm³
Solubility
Melting Point 29-33 °C
Formula C₁₉H₃₇NS
Boiling Point 370.3 °C at 760mmHg
Molecular Weight 311.575
Flash Point 188.8°C
Transport Information
Appearance White to off-white liquid above room te.
Safety 36/37/39-26
Risk Codes 20/21/22-36/37/38
Molecular Structure
Hazard Symbols Xn
Synonyms Isothiocyanicacid, octadecyl ester (6CI,7CI,8CI);Octadecyl isothiocyanate;1-isothiocyanatooctadecane;
PSA 44.45000
LogP 7.35070

Synthetic route

: 1226922-35-5
C6H15N*C19H39NS2

: 2877-26-1
1-isothiocyanatooctadecane

Conditions

Conditions	Yield
With sodium hydrogencarbonate; tetrapropylammonium tribromide In water; ethyl acetate Cooling; Green chemistry;	88%

: C23H45NO2S2

: 2877-26-1
1-isothiocyanatooctadecane

Conditions

Conditions	Yield
With sodium hydroxide In 1,4-dioxane for 3h;	73%

: 75-15-0
carbon disulfide

: 124-30-1
1-aminooctadecane

: 2877-26-1
1-isothiocyanatooctadecane

Conditions

Conditions	Yield
With dicyclohexyl-carbodiimide In diethyl ether for 5h; Ambient temperature;	61%

: 124-30-1
1-aminooctadecane

: 2877-26-1
1-isothiocyanatooctadecane

Conditions

Conditions	Yield
With carbon disulfide; ammonia; water und Behandeln des Reaktionsgemisches mit Dichlormethan und mit wss.Natriumchlorit-Loesung;

: 2877-26-1
1-isothiocyanatooctadecane

: 593-45-3
octadecane

Conditions

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

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

Conditions	Yield
In various solvent(s) at 45℃; for 24h;	57%

: 2877-26-1
1-isothiocyanatooctadecane

: 60585-75-3
octadecyl-thiourea

Conditions

Conditions	Yield
With ammonia; water

: 2877-26-1
1-isothiocyanatooctadecane

: 124-30-1
1-aminooctadecane

: 6973-25-7
N,N'-di-n-octadecylthiourea

Conditions

Conditions	Yield
With diethyl ether
With benzene

: 2877-26-1
1-isothiocyanatooctadecane

: 100175-27-7
Octadecyl-isocyaniddichlorid

Conditions

Conditions	Yield
With chlorine In Petroleum ether

Octadecyl isothiocyanate 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

Product Name

Octadecyl isothiocyanate

Synthetic route

Octadecyl isothiocyanate Specification

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