Grundinformationen
- CAS
1772-25-4- Standard-SMILES
N#CCCCC(C#N)CCC#N- InChIKey
LNLFLMCWDHZINJ-UHFFFAOYSA-N- Summenformel
- C9H11N3
- Durchschnittliche Molmasse
- 161,2 g/mol
- Monoisotopische Masse
- 161,09529735
Namen und Bezeichner
- Bevorzugter Name
- 1,3,6-Hexanetricarbonitrile
- IUPAC
- hexane-1,3,6-tricarbonitrile
- Lokaler Name
- Hexan-1,3,6-tricarbonitril
- Englischer Name
- 1,3,6-Hexanetricarbonitrile
- Summenformel
- C9H11N3
- Molmasse
- 161.2
Namen und Synonyme
1,3,6-Hexanetricarbonitrile1772-25-4hexane-1,3,6-tricarbonitrile1,3,6-TRICYANOHEXANE4-CyanosuberonitrileMFCD00129792DTXSID4041234SJY3YNQ3SIHSDB 5855UNII-SJY3YNQ3SIEINECS 217-199-7SCHEMBL1323168
Weitere Namen anzeigen
HTCN1,3,6-Hexane Nitrile1,3,6-Hexanetricyanide1,3,6-Hexanetrinitrile1,3,6-Hexanetricarbonitrile>1,3,6-HEXANETRICARBONITRILE (HTCN)(+/-)-1,3,6-HEXANETRICARBONITRILE, TECH. , 80+%
CHEMBL3183751DTXCID2021234Tox21_300976AKOS0221827011,3,6-TRICYANOHEXANE [HSDB]s12371NCGC00248239-01NCGC00254878-01
Datenbank-Bezeichner
- CAS
1772-25-4- PubChem CID
- 15678
- DTXSID
DTXSID4041234- ChEMBL
CHEMBL3183751- UNII
- SJY3YNQ3SI
- EC Number
- 217-199-7
- Nikkaji
- J27.810F
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,4
- Polarare Oberfläche (TPSA)
- 71,4 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 253
Experimentelle und physikochemische Eigenschaften
Chemical ClassesNitrogen Compounds -> Nitriles
Physical Description
CBI
Liquid; [MSDSonline]
Physikochemische Eigenschaften
- Siedepunkt
- 255 · 255-260 °C2 mm Hg(lit.)
- Dichte
- 1.04 g/mL · 1.04 g/mL at 25 °C(lit.)
- Dampfdruck
- 2 Pa · 2Pa at 25℃
- Brechungsindex
- 20 · n20/D 1.466(lit.)
- Flammpunkt
- 185 °F · 185 °F
- storage temp.
- Store at room temperature
- Aggregatzustand
- clear liquid
- Farbe
- Light yellow to Yellow to Orange
- Geruch (Odor)
- Sweet odor
- Wasserlöslichkeit
- 16.85 g/L · 16.85g/L at 20℃
- InChI
- InChI=1S/C9H11N3/c10-6-2-1-4-9(8-12)5-3-7-11/h9H,1-5H2
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
Warning
H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P301+P317, P304+P340, P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
1,3,6-Hexanetricarbonitrile is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3,6-Hexanetricarbonitrile are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 22-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/33362
Hazards SummaryMay cause irritation; Targets kidneys and nerves; Harmful by ingestion and inhalation; [Aldrich MSDS] See NITRILES.
Hazard Classes and CategoriesAcute Tox. 4 (97.7%)
Toxikologische Informationen
Adverse EffectsOther Poison - Chemical Asphyxiant
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 3276
Chemie und Industrie
Verwendung und Herstellung
Uses
Not commercially used or produced in the US; [HSDB]
NO EVIDENCE OF COMMERCIAL USE IN U.S.
U.S. Exports
(1979) No Data
(1981) No Data
U.S. Imports
(1979) No Data
(1981) No Data
U.S. Production
2023: 550,000 - <1,000,000 lb
(1979) NOT PRODUCED COMMERCIALLY IN U.S.
(1981) NOT PRODUCED COMMERCIALLY IN U.S.
Industry UsesOther
Methods of ManufacturingREACTION OF 1,3,6-TRICHLOROHEXANE WITH SODIUM CYANIDE (LABORATORY SYNTHESIS)
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
1,3,6-Hexanetricarbonitrile: ACTIVE
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