2-Chlorodibenz(b,f)-1,4-oxazepin-11(10H)-one

HCID 76619

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Basic information

CAS: 3158-91-6
Standard SMILES: O=C1Nc2cc(Cl)ccc2Oc2ccccc21
InChIKey: CQTGCCLTIDNYHT-UHFFFAOYSA-N
Molecular formula: C13H8ClNO2
Average molar mass: 245.66 g/mol
Monoisotopic mass: 245.0243562

Names & identifiers

Preferred name: 2-Chlorodibenz(b,f)-1,4-oxazepin-11(10H)-one
IUPAC: 3-chloro-5H-benzo[b][1,4]benzoxazepin-6-one
English name: 2-Chlorodibenz[b,f][1,4]oxazepin-11(10H)-one
Molecular formula: C13H8ClNO2
Molecular weight: 245.66

Names & synonyms

DTXSID40577142-Chlorodibenz(b,f)-1,4-oxazepin-11(10H)-oneDTXCID5031503RefChem:2594838-chlorodibenzo[b,f][1,4]oxazepin-11(10H)-one3158-76-7SR-01000945207dibenz[b,f][1,4]oxazepin-11(10h)-one, 8-chloro-SCHEMBL172370CHEMBL31831088-chloro-10,11-dihydrodibenz[b,f][1,4]oxazepin-11-oneCQTGCCLTIDNYHT-UHFFFAOYSA-N

Show more names

Amoxapine Impurity D2-ChlorodibenzoxapineAmoxapine intermediateOxygen-ContainingCyclicCompound2-Chlorodibenzo[b,f]-[1,4]-oxazepin-11-one3-chloro-5H-benzo[b][1,4]benzoxazepin-6-one8-chloro-5H-benzo[b][1,4]benzoxazepin-6-one2-CHLORO-DIBENZ(B,F)(1,4)OXAZEPIN-11(10H)ONE2-Chlorodibenzo[b,f][1,4]oxazepin-11(1H)-one2-Chlorodibenzo[b,f][1,4]oxazepin-11(10H)-one

Tox21_113919AKOS005605649NCGC00262923-01CAS-3158-91-6ST4143932NS000291418-chloro-10H-dibenzo[b,f][1,4]oxazepin-11-one8-chloro-10H-dibenzo[b,f]1,4-oxazepin-11-one

Database identifiers

CAS: 3158-91-6
PubChem CID: 76619
DTXSID: DTXSID4057714
ChEMBL: CHEMBL3183108

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 38.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 17
Formal charge: 0
Complexity: 310

Physicochemical properties

Melting point: 242 · 242-244°C
Boiling point: 320.8 · 320.8±41.0 °C(Predicted)
Density: 1.369 · 1.369±0.06 g/cm3(Predicted)
storage temp.: 2 · Sealed in dry,2-8°C
solubility: DMSO (Sparingly, Heated), Methanol Slightly)
form: Solid
pka: 12.23 · 12.23±0.20(Predicted)
color: Pale Beige
Major Application: pharmaceutical small molecule
InChI: 1S/C13H8ClNO2/c14-8-5-6-12-10(7-8)15-13(16)9-3-1-2-4-11(9)17-12/h1-7H,(H,15,16)
InChIKey: CQTGCCLTIDNYHT-UHFFFAOYSA-N
SMILES: Clc1cc2c(cc1)Oc3c(cccc3)C(=O)N2
CAS DataBase Reference: 3158 · 3158-91-6(CAS DataBase Reference)
FDA UNII: 2 E7M36O · XTG2E7M36O
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
target organs: Central nervous system
WGK Germany: 3 · WGK 3
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 3 · STOT SE 3
REACH Registrations: Active