1,3,4,5-Tetrahydro-2H-1-benzazepin-2-one

HCID 248580

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Basic information

CAS: 4424-80-0
Standard SMILES: O=C1CCCc2ccccc2N1
InChIKey: HRVRAYIYXRVAPR-UHFFFAOYSA-N
Molecular formula: C10H11NO
Average molar mass: 161.2 g/mol
Monoisotopic mass: 161.08406397

Names & identifiers

Preferred name: 1,3,4,5-Tetrahydro-2H-1-benzazepin-2-one
IUPAC: 1,3,4,5-tetrahydro-1-benzazepin-2-one
English name: 1,3,4,5-Tetrahydro-2H-1-benzazepin-2-one
Molecular formula: C10H11NO
Molecular weight: 161.2

Names & synonyms

1,3,4,5-tetrahydro-2H-1-benzazepin-2-oneDTXSID10289960RefChem:412357DTXCID30241106688-773-64424-80-04,5-dihydro-1H-benzo[b]azepin-2(3H)-one1,3,4,5-tetrahydro-1-benzazepin-2-one2H-1-Benzazepin-2-one, 1,3,4,5-tetrahydro-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one1,3,4,5-tetrahydro-benzo[b]azepin-2-oneMFCD00024149

Show more names

1,3,4,5-Tetrahydro-2H-benzo[b]azepin-2-oneNSC 65882HoMohydrocarbostyrilDihydrohoMocarbostyrilTetrahydroBenzazepin-2-One1H,3H,4H,5H-Benzo[f]azepin-2-one1,3,4,5-TETRAHYDROBENZO[B]AZAPIN-2-ONE

1,3,4,5-Tetrahydro-1- benzazepin-2-one4,5-Dihydro-1-benzoazepin-2(3H)-oneHMS2601D15CS-D07271,3,4,5-Tetrahydrobenzo[b]azepin-2-one1,3,4,5-tetrahydro-[1]benzazepin-2-one2,3,4,5-terahydro-1H-1-benzazepin-2-oneBenzo[b]azepin-2-one, 1,3,4,5-tetrahydro-

Database identifiers

CAS: 4424-80-0
PubChem CID: 248580
DTXSID: DTXSID10289960
ChEMBL: CHEMBL1568726
EC Number: 688-773-6
Nikkaji: J1.318.622G

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 29.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 179

Physicochemical properties

Melting point: 143 · 143-144 °C
Boiling point: 339 · 339.0±21.0 °C(Predicted)
Density: 1.1 · 1.100±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
pka: 15.13 · 15.13±0.20(Predicted)
form: Solid
color: Pale Brown
InChI: InChI=1S/C10H11NO/c12-10-7-3-5-8-4-1-2-6-9(8)11-10/h1-2,4,6H,3,5,7H2,(H,11,12)
InChIKey: HRVRAYIYXRVAPR-UHFFFAOYSA-N
SMILES: N1C2=CC=CC=C2CCCC1=O
CAS DataBase Reference: 4424 · 4424-80-0(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2914390090 · 2914390090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.