Octylisocyanat

Octyl isocyanate

HCID 76616CAS 3158-26-7

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Grundinformationen

Standard-SMILES: CCCCCCCCN=C=O
InChIKey: DYQFCTCUULUMTQ-UHFFFAOYSA-N
Summenformel: C9H17NO
Durchschnittliche Molmasse: 155,24 g/mol
Monoisotopische Masse: 155,13101416

Namen und Bezeichner

Bevorzugter Name: Octyl isocyanate
IUPAC: 1-isocyanatooctane
Lokaler Name: Octylisocyanat
Englischer Name: Octyl isocyanate
Summenformel: C9H17NO
Molmasse: 155.24

Namen und Synonyme

Octyl isocyanate3158-26-7Octane, 1-isocyanato-n-OctylisocyanateDTXSID2062874RefChem:164060DTXCID0038388221-598-11-Isocyanatooctane1-Octyl isocyanateOctylisocyanaten-Octyl isocyanate

Weitere Namen anzeigen

Octyl isocyate1-isocyanato-octan8-IsocyanatooctaneOctyl isocyanate 97%Octyl isocyanate,99%

MFCD00013887Isocyanic acid, octyl esteroctanisocyanate1-isocyanato-octaneEINECS 221-598-11-Isocyanatooctane #Octyl isocyanate, 97%M7P2BW2GAJ

Datenbank-Bezeichner

CAS: 3158-26-7
PubChem CID: 76616
DTXSID: DTXSID2062874
UNII: M7P2BW2GAJ
EC Number: 221-598-1
Nikkaji: J100.189B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,4
Polarare Oberfläche (TPSA): 29,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 7
Schwere Atome: 11
Formalladung: 0
Komplexität: 117

Physikochemische Eigenschaften

Siedepunkt: 200 · 200-204 °C(lit.)
Dichte: 0.88 g/mL · 0.88 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.432(lit.)
Flammpunkt: 160 °F · 160 °F
Aggregatzustand: Liquid
Wichte: 0.88 · 0.88
Farbe: Turbid milky to light yellow
Wasserlöslichkeit: DECOMPOSES
InChI: 1S/C9H17NO/c1-2-3-4-5-6-7-8-10-9-11/h2-8H2,1H3
InChIKey: DYQFCTCUULUMTQ-UHFFFAOYSA-N
SMILES: CCCCCCCCN=C=O
CAS Datenbank: 3158 · 3158-26-7(CAS DataBase Reference)
EPA chemische Informationen: 1 · Octane, 1-isocyanato- (3158-26-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN 2206 6.1/PG 3
hs_code: 29291000
risk_code: 22-36/37/38-42-20/21/22
hazard_code: Xn
safety_code: 23-26-36-45-37/39
hazard_class: 6.1
packing_group: III
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationOctane, 1-isocyanato-: ACTIVE

Anwendungen · 1 Eintrag

VerwendenOctyl isocyanate was used to suppress side reactions such as backbiting or chain transfer reaction during polymerization reactions. It was also used in the synthesis of:low molar mass organogelator containing 2-(2′-hydroxyphenyl)benzoxazole (HPB) unit with long alkyl chainN-octylureaN-cyclopropyl-N′-octylurea