4-Acetylphenyl isocyanate
Grundinformationen
- CAS
49647-20-3- Standard-SMILES
CC(=O)c1ccc(N=C=O)cc1- InChIKey
MOZSVHZOUDIZMF-UHFFFAOYSA-N- Summenformel
- C9H7NO2
- Durchschnittliche Molmasse
- 161,16 g/mol
- Monoisotopische Masse
- 161,04767846
Namen und Bezeichner
- Bevorzugter Name
- 4-Acetylphenyl isocyanate
- IUPAC
- 1-(4-isocyanatophenyl)ethanone
- Englischer Name
- 4-Acetylphenyl isocyanate
- Summenformel
- C9H7NO2
- Molmasse
- 161.16
Namen und Synonyme
4-Acetylphenyl isocyanateRefChem:517345628-339-549647-20-31-(4-Isocyanatophenyl)ethanone4-Acetylphenylisocyanate4-IsocyanatoacetophenoneEthanone, 1-(4-isocyanatophenyl)-1-(4-isocyanatophenyl)ethan-1-oneMFCD00013879NSC2230884-acetylbenzenisocyanate
Weitere Namen anzeigen
ZINC01756749439932_ALDRICH4-Acetylphenylisocyanate-97%1-ACETYL-4-ISOCYANATOBENZENE
4isocyanatoacetophenonep-acetylphenyl isocyanateEthanone, 1-(4-isocyanatophenyl)- (9CI)4-acetyl phenyl isocyanateSCHEMBL2197634-Acetylphenyl isocyanate 97%4-Acetylphenyl isocyanate, 97%4-ISOCYANATO ACETOPHENONE
Datenbank-Bezeichner
- CAS
49647-20-3- PubChem CID
- 99452
- DTXSID
DTXSID00197949- EC Number
- 628-339-5
- Nikkaji
- J410.665B
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,4
- Polarare Oberfläche (TPSA)
- 46,5 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 211
Physikochemische Eigenschaften
- Schmelzpunkt
- 35 · 35-37 °C(lit.)
- Siedepunkt
- 139 °C14 · 139 °C14 mm Hg(lit.)
- Dichte
- 1.248 · 1.2480 (rough estimate)
- Brechungsindex
- 1.505 · 1.5050 (estimate)
- Flammpunkt
- 230 °F · >230 °F
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- Aggregatzustand
- powder to lump to clear liquid
- Farbe
- White or Colorless to Light yellow
- BRN
- 2803022 · 2803022
- InChI
- 1S/C9H7NO2/c1-7(12)8-2-4-9(5-3-8)10-6-11/h2-5H,1H3
- InChIKey
- MOZSVHZOUDIZMF-UHFFFAOYSA-N
- SMILES
- CC(=O)c1ccc(cc1)N=C=O
- CAS Datenbank
- 49647 · 49647-20-3(CAS DataBase Reference)
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
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 47 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 (100%)
Sicherheitsdaten
- wgk
- 3
- ridadr
- 2206
- hs_code
- 2929.10.8090
- risk_code
- 20/21/22-36/37/38
- hazard_code
- Xn,Xi
- safety_code
- 7-26-27-37/39
- hazard_class
- 6.1
- packing_group
- III
- 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
Verwenden4-Acetylphenyl isocyanate may be used for the preparation of isocyanate-treated graphene oxide (iGO). It may be used for the following syntheses:(4S,5R)-2-oxo-4-(4-phenyl-piperazin-1-ylmethyl)-oxazolidin-5-ylmethyl (4-acetyl-phenyl)-carbamate (4S,5R)-2-oxo-4-(4-phenyl-piperazin-1-ylmethyl)-oxazolidin-5-ylmethyl (4-acetyl-phenyl)-carbamate2-oxo-4-(4-phenyl-piperazin-1-ylmethyl)-oxazolidin-5-ylmethyl phenyl acetate2-oxo-4-(4-phenyl-piperazin-1-ylmethyl)-oxazolidin-5-ylmethyl (4-acetyl-phenyl)-carbamate
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