1-Hexylisocyanat

Hexyl isocyanate

HCID 75659CAS 2525-62-4

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Grundinformationen

Standard-SMILES: CCCCCCN=C=O
InChIKey: ANJPRQPHZGHVQB-UHFFFAOYSA-N
Summenformel: C7H13NO
Durchschnittliche Molmasse: 127,18 g/mol
Monoisotopische Masse: 127,09971404

Überblick

Hexyl isocyanate is an isocyanate in which a single isocyanato substituent is located at C-1 of a hexane molecule; found to be immunogenic in guinea pigs. It has a role as an immunomodulator and an allergen.

Namen und Bezeichner

Bevorzugter Name: Hexyl isocyanate
IUPAC: 1-isocyanatohexane
Lokaler Name: 1-Hexylisocyanat
Englischer Name: Hexyl isocyanate
Summenformel: C7H13NO
Molmasse: 127.18

Namen und Synonyme

Hexyl isocyanate1-IsocyanatohexaneHexane, 1-isocyanato-1-Hexyl isocyanatehexylmonoisocyanaten-Hexyl isocyanatehexyl monoisocyanateCHEBI:59058K9T9YK3VJUEINECS 219-763-8DTXSID8062492RefChem:146345

Weitere Namen anzeigen

Hexyl isocyateIsocyanatohexane1-isocyanato-hexanisocyanated’hexyleHexylIsocyanate>1-isocyanato-Hexane

DTXCID8037251ANJPRQPHZGHVQB-UHFFFAOYSA-N2525-62-4MFCD00037047hexanisocyanateHMIIsocyanic acid n-hexyl esterHexylisocyanate

Datenbank-Bezeichner

CAS: 2525-62-4
PubChem CID: 75659
DTXSID: DTXSID8062492
ChEBI: CHEBI:59058
UNII: K9T9YK3VJU
EC Number: 219-763-8
Nikkaji: J62.495K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,3
Polarare Oberfläche (TPSA): 29,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 5
Schwere Atome: 9
Formalladung: 0
Komplexität: 95,1

Physikochemische Eigenschaften

Siedepunkt: 162 · 162-164 °C (lit.)
Dichte: 0.873 g/mL · 0.873 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.421(lit.)
Flammpunkt: 140 °F · 140 °F
Aggregatzustand: Liquid
Farbe: Colorless to slightly yellow
Wichte: 0.878 · 0.878
Wasserlöslichkeit: DECOMPOSES
BRN: 1751836 · 1751836
InChI: InChI=1S/C7H13NO/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3
InChIKey: ANJPRQPHZGHVQB-UHFFFAOYSA-N
SMILES: C(N=C=O)CCCCC
CAS Datenbank: 2525 · 2525-62-4(CAS DataBase Reference)
EPA chemische Informationen: 1 · Hexane, 1-isocyanato- (2525-62-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P272, P280, P284, P301+P317, P302+P352, P303+P361+P353, P304+P340, P317, P321, P330, P333+P317, P342+P316, P362+P364, P370+P378, P403, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Sicherheitsdaten

F: 10-19-21
wgk: 3
tsca: TSCA listed
ridadr: UN 3080 6.1/PG 2
hs_code: 29291090
risk_code: 10-20/21/22-42-36/37/38
hazard_code: Xn,Xi
safety_code: 23-36/37-37/39-26
hazard_class: 6.1(a)
packing_group: II
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralFlam. Liq. 3Resp. Sens. 1Skin Sens. 1

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationHexane, 1-isocyanato-: ACTIVE

Anwendungen · 1 Eintrag

VerwendenHexyl isocyanate may be employed for the synthesis of following:rigid-rod, helical isocyanate-based macromonomersrod-coil-rod triblock copolymers with 2-vinylpyridine, by living anionic polymerizationchiral poly(n-hexyl isocyanate) (PHIC) macromonomers, by living anionic polymerization

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

Anbieter50 Anbieter

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]

湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

广州弗尔博生物科技有限公司19513720913 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: An isocyanate in which a single isocyanato substituent is located at C-1 of a hexane molecule; found to be immunogenic in guinea pigs.