4-Isocyanatobenzonitril

4-Cyanophenyl isocyanate

HCID 170380CAS 40465-45-0

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Grundinformationen

Standard-SMILES: N#Cc1ccc(N=C=O)cc1
InChIKey: TVSXDZNUTPLDKY-UHFFFAOYSA-N
Summenformel: C8H4N2O
Durchschnittliche Molmasse: 144,13 g/mol
Monoisotopische Masse: 144,03236275

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: 4-Cyanophenyl isocyanate
IUPAC: 4-isocyanatobenzonitrile
Lokaler Name: 4-Isocyanatobenzonitril
Englischer Name: 4-Cyanophenyl isocyanate
Summenformel: C8H4N2O
Molmasse: 144.13

Namen und Synonyme

4-Cyanophenyl isocyanate4-Isocyanatobenzonitrile40465-45-0Benzonitrile, 4-isocyanato-GOU22OT3BXDTXSID0068230RefChem:98656DTXCID6039766254-934-04-Cyanophenylisocyanatep-Cyanophenyl isocyanateMFCD00037038

Weitere Namen anzeigen

4-CyanophenylGLAS-0054-Cyanophenyl isocyate4-isocyanato-benzonitril4-CYANOPHENYL ISOCYANATE 95%4-Cyanophenyl isocyanate,95%

4-isocyanatobenzenecarbonitrile4-cyanophenylisocyanatp-cyanophenylisocyanateUNII-GOU22OT3BX4-Isocyanatobenzonitrile #1-cyano-4-isocyanato-benzeneSCHEMBL135741SCHEMBL6303753

Datenbank-Bezeichner

CAS: 40465-45-0
PubChem CID: 170380
DTXSID: DTXSID0068230
UNII: GOU22OT3BX
EC Number: 254-934-0
Nikkaji: J267.302I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 53,2 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 213

Physikochemische Eigenschaften

Schmelzpunkt: 101 · 101-104 °C (lit.)
Siedepunkt: 262.72 °C · 262.72°C (rough estimate)
Dichte: 1.2851 · 1.2851 (rough estimate)
Brechungsindex: 1.49 · 1.4900 (estimate)
storage temp.: 2 · 2-8°C
Aggregatzustand: Crystalline Needles or Solid
Farbe: Off-white to beige
Wasserlöslichkeit: insoluble (dec)
InChI: 1S/C8H4N2O/c9-5-7-1-3-8(4-2-7)10-6-11/h1-4H
InChIKey: TVSXDZNUTPLDKY-UHFFFAOYSA-N
SMILES: O=C=Nc1ccc(cc1)C#N
CAS Datenbank: 40465 · 40465-45-0(CAS DataBase Reference)
EPA chemische Informationen: 4 · Benzonitrile, 4-isocyanato- (40465-45-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 44 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 (97.7%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN 2206 6.1/PG 3
hs_code: 2929100090
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-36/37/39
hazard_class: 6.1
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3