Benzoylisocyanat

Benzoyl isocyanate

HCID 78210CAS 4461-33-0

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Grundinformationen

Standard-SMILES: O=C=NC(=O)c1ccccc1
InChIKey: LURYMYITPCOQAU-UHFFFAOYSA-N
Summenformel: C8H5NO2
Durchschnittliche Molmasse: 147,13 g/mol
Monoisotopische Masse: 147,0320284

Namen und Bezeichner

Bevorzugter Name: Benzoyl isocyanate
IUPAC: benzoyl isocyanate
Lokaler Name: Benzoylisocyanat
Englischer Name: BENZOYL ISOCYANATE
Summenformel: C8H5NO2
Molmasse: 147.13

Namen und Synonyme

Benzoyl isocyanate4461-33-0RW47ZKR2X7Methanone, 1-phenyl-1-isocyanato-EINECS 224-717-5NSC-246191DTXSID90196249NSC 246191BENZOIC ACID, ANHYDRIDE WITH ISOCYANIC ACIDRefChem:118781DTXCID50118740224-717-5

Weitere Namen anzeigen

Benzoyl isocyanate-90%Benzoyl isocyanate (9CI)Benzoyl isocyanate, 90%, techBENZOYL ISOCYANATE, TECH., 90%Benzoyl isocyanate, pract., 95%Benzoyl isocyanate, tech., 90% 5GRBenzoyl isocyanate technical grade, 90%

LURYMYITPCOQAU-UHFFFAOYSA-NBenzoylisocyanateMFCD00002032oxophenylmethanisocyanatebenzoyl isocynatePhCONCONSC246191isocyanato-phenyl-methanone

Datenbank-Bezeichner

CAS: 4461-33-0
PubChem CID: 78210
DTXSID: DTXSID90196249
UNII: RW47ZKR2X7
EC Number: 224-717-5
Nikkaji: J80.842C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 188

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Physikochemische Eigenschaften

Schmelzpunkt: 25.9 °C · 25.9°C
Siedepunkt: 94 · 94-96 °C21 mm Hg(lit.)
Dichte: 1.171 g/mL · 1.171 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.5514(lit.)
Flammpunkt: 162 °F · 162 °F
storage temp.: -20 °C · -20°C
Aggregatzustand: Solid
Farbe: Clear to hazy colorlessor white
BRN: 878595 · 878595
InChI: 1S/C8H5NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-5H
InChIKey: LURYMYITPCOQAU-UHFFFAOYSA-N
SMILES: O=C=NC(=O)c1ccccc1
CAS Datenbank: 4461 · 4461-33-0

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (100%): 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 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2206 6.1/PG 3
hs_code: 29291000
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-27-28-36/37/39
hazard_class: 6.1
packing_group: II
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
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

VerwendenBenzoyl isocyanate was used as a capping reagent for low-reactivity hydroxy groups in the solid-phase-supported oligosaccharide synthesis.