1,2,3,4-Tetrahydro-benzo(b)azepin-5-one

HCID 294788CAS 1127-74-8

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Grundinformationen

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 Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 29,1 Å²
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

GHS-Klassifizierung

GHS Classification · 5 Einträge

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.