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STOCK3S-75830 structure

STOCK3S-75830 structure

STOCK3S-75830

Iupac Name：1-benzyl-3-phenylurea

CAS No.: 1467-21-6

Molecular Weight：226.279

Modify Date.: 2021-08-10 19:48

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1. Names and Identifiers

1.1 Name: STOCK3S-75830
1.2 Synonyms: 2-(3-bromophenyl)-1-(2-chlorophenyl)-1h-imidazo[4,5-b]quinoxaline 2-(3-bromophenyl)-1-(2-chlorophenyl)imidazo[4,5-b]quinoxaline 2-(3-bromophenyl)-3-(2-chlorophenyl)imidazo[4,5-b]quinoxaline AC1MZET3 AKOS025271596 MCULE-8755077880 MOLPORT-002-590-958 STL225380 ZINC9435237

1.3 CAS No.: 1467-21-6

1.4 CID: 280363

1.5 Molecular Formula: C₂₃H₁₉ClFNO₂ (isomer)

1.6 Inchi: InChI=1S/C14H14N2O/c17-14(16-13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1-10H,11H2,(H2,15,16,17)

1.7 InChkey: XXFBRXQVPJVXFB-UHFFFAOYSA-N

1.8 Canonical Smiles: C1=CC=C(C=C1)CNC(=O)NC2=CC=CC=C2

1.9 Isomers Smiles: C1=CC=C(C=C1)CNC(=O)NC2=CC=CC=C2

2. Properties

3.1 Refractive index: 1.633

3.1 Vapour pressure: 1.46E-05mmHg at 25°C

3.1 PSA: 41.13

3.1 logP: 3.47220

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H319 Causes serious eye irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell. P330 Rinse mouth. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

4. Computational chemical data

Molecular Weight: 226.279g/mol
Molecular Formula: C_₂₃H_₁₉ClFNO_₂
Compound Is Canonicalized: True
XLogP3-AA: 2.4
Exact Mass: 226.110613074
Monoisotopic Mass: 226.110613074
Complexity: 230
Rotatable Bond Count: 3
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 1
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

5. Recommended Suppliers

Global2SuppliersView all >>

Hebei yanxi chemical co.,LTD. Trading Company

Trading Company

Tel:156 330 66222

Urea,N-phenyl-N'-(phenylmethyl)-

Purity:99%Packing: 200kg/bag FOB
Price: 1 USD/metric ton
Time: 2019/02/25

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Taizhou Bona Chemical Co., Ltd.

Tel:+86-576-88312366

Purity:99%Packing: 200kg/bag FOB
Price:
Time: 2019/04/01

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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2. Properties

3.1 Refractive index

3.1 Vapour pressure

4.Synthesis Route

5.Computational chemical data

6.Recommended Suppliers