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2877-26-1

Basic Information
CAS No.: 2877-26-1
Name: Octadecane,1-isothiocyanato-
Article Data: 5
Cas Database
Molecular Structure:
Molecular Structure of 2877-26-1 (Octadecane,1-isothiocyanato-)
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
Solubility: N/A
Appearance: White to off-white liquid above room te.
Hazard Symbols: HarmfulXn
Risk Codes: 20/21/22-36/37/38
Safety: 36/37/39-26
Transport Information: N/A
PSA: 44.45000
LogP: 7.35070
Synthetic route
1226922-35-5

C6H15N*C19H39NS2

2877-26-1

1-isothiocyanatooctadecane

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

C23H45NO2S2

2877-26-1

1-isothiocyanatooctadecane

Conditions
ConditionsYield
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
ConditionsYield
With dicyclohexyl-carbodiimide In diethyl ether for 5h; Ambient temperature;61%
124-30-1

1-aminooctadecane

2877-26-1

1-isothiocyanatooctadecane

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
In various solvent(s) at 45℃; for 24h;57%
2877-26-1

1-isothiocyanatooctadecane

60585-75-3

octadecyl-thiourea

Conditions
ConditionsYield
With ammonia; water
2877-26-1

1-isothiocyanatooctadecane

124-30-1

1-aminooctadecane

6973-25-7

N,N'-di-n-octadecylthiourea

Conditions
ConditionsYield
With diethyl ether
With benzene
2877-26-1

1-isothiocyanatooctadecane

100175-27-7

Octadecyl-isocyaniddichlorid

Conditions
ConditionsYield
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