3-Isocyanatobenzonitrile

HCID 2733315

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Grundinformationen

CAS: 16413-26-6
Standard-SMILES: N#Cc1cccc(N=C=O)c1
InChIKey: NZHPVPMRNASEQK-UHFFFAOYSA-N
Summenformel: C8H4N2O
Durchschnittliche Molmasse: 144,13 g/mol
Monoisotopische Masse: 144,03236275

Namen und Bezeichner

Bevorzugter Name: 3-Isocyanatobenzonitrile
IUPAC: 3-isocyanatobenzonitrile
Englischer Name: 3-Cyanophenyl isocyanate
Summenformel: C8H4N2O
Molmasse: 144.13

Namen und Synonyme

3-isocyanatobenzonitrileRefChem:502810627-259-83-Cyanophenyl isocyanate16413-26-63-CyanophenylisocyanateBenzonitrile, 3-isocyanato-MFCD00013856M-CYANOPHENYL ISOCYANATE3-isocyanatobenzenecarbonitrilem-cyanophenylisocyanate3-isocyanato-benzonitrile

Weitere Namen anzeigen

3-Cyanophenyl3-ISOCYANATO BENZONITRILE3-Cyanophenyl isocyanate, 97% 5GR

4-hydroxy-isophthalonitrile3-Cyanophenylisocyanate 97%SCHEMBL1414493-Cyanophenyl isocyanate,97%3-Cyanophenyl isocyanate, 97%DTXSID60369842ALBB-007572GEO-00847

Datenbank-Bezeichner

CAS: 16413-26-6
PubChem CID: 2733315
DTXSID: DTXSID60369842
EC Number: 627-259-8
Nikkaji: J266.788F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,5
Polarare Oberfläche (TPSA): 53,2 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 221

Physikochemische Eigenschaften

Schmelzpunkt: 51 · 51-54 °C(lit.)
Siedepunkt: 262.72 °C · 262.72°C (rough estimate)
Dichte: 1.2851 · 1.2851 (rough estimate)
Brechungsindex: 1.49 · 1.4900 (estimate)
Aggregatzustand: Low Melting Solid
Farbe: Off-white to slightly yellow
BRN: 3089117 · 3089117
InChI: 1S/C8H4N2O/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4H
InChIKey: NZHPVPMRNASEQK-UHFFFAOYSA-N
SMILES: O=C=Nc1cccc(c1)C#N
CAS Datenbank: 16413 · 16413-26-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (90.9%): 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (90.9%)

Sicherheitsdaten

wgk: 3
ridadr: 2206
hs_code: 29291000
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 7-26-27-37/39-36/37/39
hazard_class: 6.1
packing_group: II
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

Chemie und Industrie

Anwendungen

Verwenden3-Cyanophenyl isocyanate serves as a starting reagent in the synthesis of R/S-4-(3-chlorophenylaminocarbonylamino)-3,4-dihydro-2,2-dimethyl-2H-1-benzopyran and 1-(3-cyanophenyl)-3-(2-methoxy-6-pentadecylbenzyl)urea.