1,2,3,4-Tetrahydro-benzo(b)azepin-5-one
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Grundinformationen
- CAS
1127-74-8- Standard-SMILES
O=C1CCCNc2ccccc21- InChIKey
NKRKBYFBKLDCFB-UHFFFAOYSA-N- Summenformel
- C10H11NO
- Durchschnittliche Molmasse
- 161,2 g/mol
- Monoisotopische Masse
- 161,08406397
Namen und Bezeichner
- Bevorzugter Name
- 1,2,3,4-Tetrahydro-benzo(b)azepin-5-one
- IUPAC
- 1,2,3,4-tetrahydro-1-benzazepin-5-one
- Englischer Name
- 1,2,3,4-Tetrahydro-benzo[b]azepin-5-one
- Summenformel
- C10H11NO
- Molmasse
- 161.2
Namen und Synonyme
1,2,3,4-Tetrahydro-benzo[b]azepin-5-one1,2,3,4-Tetrahydro-benzo(b)azepin-5-oneRefChem:410549672-555-21127-74-81,2,3,4-tetrahydrobenzo[b]azepin-5-one1,2,3,4-tetrahydro-1-benzazepin-5-one1,2,3,4-Tetrahydrobenzoazepine-5-one1,2,3,4-Tetrahydro-5H-1-benzazepin-5-one3,4-dihydro-1H-benzo[b]azepin-5(2H)-one2,3,4,5-tetrahydro-1H-1-benzazepin-5-oneMFCD03426404
Weitere Namen anzeigen
Tovaptan impurity 131,2,3,4-tetrahydrobenzo[b]azepin-5-tone
5-oxo-2,3,4,5-tetrahydro-1H-benzazepine1234-Tetrahydrobenzo[b]azepin-5-one5H-1-BENZAZEPIN-5-ONE, 1,2,3,4-TETRAHYDRO-NSC1638361,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one3-Azabenzocyclohepten-7-onePU4T97G5YFSCHEMBL641073
Datenbank-Bezeichner
- CAS
1127-74-8- PubChem CID
- 294788
- DTXSID
DTXSID90303976- UNII
- PU4T97G5YF
- EC Number
- 672-555-2
- Nikkaji
- J1.644.017E
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 1,7
- Polarare Oberfläche (TPSA)
- 29,1 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 179
Physikochemische Eigenschaften
- Siedepunkt
- 314.6 · 314.6±12.0 °C(Predicted)
- Dichte
- 1.1 · 1.100±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C(protect from light)
- pka
- 3.05 · 3.05±0.20(Predicted)
- Aggregatzustand
- Powder
- Farbe
- White to light green
- InChI
- InChI=1S/C10H11NO/c12-10-6-3-7-11-9-5-2-1-4-8(9)10/h1-2,4-5,11H,3,6-7H2
- InChIKey
- NKRKBYFBKLDCFB-UHFFFAOYSA-N
- SMILES
- N1C2=CC=CC=C2C(=O)CCC1
- CAS Datenbank
- 1127 · 1127-74-8(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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (66.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (66.7%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)
Sicherheitsdaten
- hs_code
- 2933998090
- hazard_class
- IRRITANT
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