1-Hexylisocyanat
Hexyl isocyanate
Grundinformationen
- CAS
2525-62-4- 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-N2525-62-4HexylisocyanateMFCD00037047hexanisocyanateHMIIsocyanic acid n-hexyl ester
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 Ų
- 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
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
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
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
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.
Zugehörige Reaktionen
131
Notizen zur Verbindung
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