8-Chloro-5,10-dihydrodibenzo[b,e][1,4]diazepin-11-one

Iupac Name：3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

Molecular Weight：244.678

Modify Date.: 2022-10-26 18:22

Introduction: 8-Chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]-diazepin-11-one can be a useful intermediate for the preparation of pharmaceutical actives and fine chemicals. 8-Chloro-5,10-dihydrodibenzo[b,e][1,4]diazepin-11-oneSupplier View more+

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1. Names and Identifiers

1.1 Name: 8-Chloro-5,10-dihydrodibenzo[b,e][1,4]diazepin-11-one
1.2 Synonyms: 11H-Dibenzo[b,e][1,4]diazepin-11-one, 8-chloro-5,10-dihydro- 6-chloro-2,9-diazatricyclo[9.4.0.0,3,8]pentadeca-1(15),3,5,7,11,13-hexaen-10-one 8-CHLORO-10,11-DIHYDRO-5H-DIBENZO[B,E][1,4]DIAZEPIN-11-ONE 8-Chloro-11-oxo-10,11-dihydro-5h-debenzo-1,4-diazepine 8-CHLORO-11-OXO-10,11-DIHYDRO-5H-DIBENZO-1,4-DIAZEPINE 8-CHLORO-5,10-DIHYDRO-11H-DIBENZO[B,E][1,4]-DIAZEPIN-11-ONE 8-Chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one 8-CHLORO-5,10-DIHYDRODEBENZO[B,E][1,4]DIAZEPIN-11-ONE 8-chloro-5,10-dihydrodibenzo[b,e][1,4]diazepin-11-one 8-Chloro-5H-dibenzo[b,e][1,4]diazepin-11(10H)-one Clozapine impurity 1/Clozapine EP Impurity A/Clozapine impurity C (USP)/8-chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one MFCD01863368

1.3 CAS No.: 50892-62-1

1.4 CID: 3653116

1.5 Molecular Formula: C13H9ClN2O (isomer)

1.6 Inchi: InChI=1S/C13H9ClN2O/c14-8-5-6-11-12(7-8)16-13(17)9-3-1-2-4-10(9)15-11/h1-7,15H,(H,16,17)

1.7 InChkey: YVWNDABPZGGQFE-UHFFFAOYSA-N

1.8 Canonical Smiles: C1=CC=C2C(=C1)C(=O)NC3=C(N2)C=CC(=C3)Cl

1.9 Isomers Smiles: C1=CC=C2C(=C1)C(=O)NC3=C(N2)C=CC(=C3)Cl

2. Properties

2.1 Density: 1.327

2.1 Melting point: 233-236°C

2.1 Boiling point: 334.4°Cat760mmHg

2.1 Refractive index: 1.629

2.1 Flash Point: 156°C

2.1 Precise Quality: 244.04000

2.1 PSA: 48.65000

2.1 logP: 3.22500

2.1 Appearance: white solid

2.2 Storage: -20?C Freezer

2.3 Chemical Properties: White Solid

2.4 pKa: 11.68±0.20(Predicted)

2.5 Stability: Store in Freezer

2.6 StorageTemp: -20?C Freezer

3. Use and Manufacturing

3.1 Usage: 8-Chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]-diazepin-11-one can be a useful intermediate for the preparation of pharmaceutical actives and fine chemicals. 8-Chloro-5,10-dihydrodibenzo[b,e][1,4]diazepin-11-oneSupplier

4. Safety and Handling

4.1 Specification: White Solid
usageEng:A useful intermediate for the preparation of pharmaceutical actives and fine chemicals

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Germ cell mutagenicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H301 Toxic if swallowed H341 Suspected of causing genetic defects
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label). P330 Rinse mouth. P308+P313 IF exposed or concerned: Get medical advice/ attention.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. Computational chemical data

Molecular Weight: 244.678g/mol
Molecular Formula: C₁₃H₉ClN₂O
Compound Is Canonicalized: True
XLogP3-AA: 3
Exact Mass: 244.0403406
Monoisotopic Mass: 244.0403406
Complexity: 310
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 41.1
Heavy Atom Count: 17
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBzIAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgIQAAAADAqBmCAwwILAAACIAiVSUACCAAAlBwAIiAEAdsgIYHrB15GUIYhglADIyccYiACOAABAAAICACAAAIAABAQAQAAAAAAAAA==

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8-Chloro-5,10-dihydrodibenzo[b,e][1,4]diazepin-11-one