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Phenylalanine,N-(2-chloro-3-pyridinyl)-4-[[(3,5-dichloro-4-pyridinyl)carbonyl]amino]-,ethyl ester structure
Phenylalanine,N-(2-chloro-3-pyridinyl)-4-[[(3,5-dichloro-4-pyridinyl)carbonyl]amino]-,ethyl ester structure

Phenylalanine,N-(2-chloro-3-pyridinyl)-4-[[(3,5-dichloro-4-pyridinyl)carbonyl]amino]-,ethyl ester

Iupac Name:1-bromo-2,4-difluorobenzene
CAS No.:348-57-2
Molecular Weight:192.991
1. Names and Identifiers
1.1 Name
Phenylalanine,N-(2-chloro-3-pyridinyl)-4-[[(3,5-dichloro-4-pyridinyl)carbonyl]amino]-,ethyl ester
1.2 CAS No.
348-57-2
1.3 CID
67674
1.4 Molecular Formula
C24H18CL2N4O3 (isomer)
1.5 Inchi
InChI=1S/C6H3BrF2/c7-5-2-1-4(8)3-6(5)9/h1-3H
1.6 InChkey
MGHBDQZXPCTTIH-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC(=C(C=C1F)F)Br
1.8 Isomers Smiles
C1=CC(=C(C=C1F)F)Br
2. 3D Conformer
3. Properties
3.1 Melting Point
-4℃
3.2 Refractive Index
1.504-1.506
4. Safety and Handling
4.1 Risk Statements
R10;R36/37/38
4.2 Safety Statements
S16;S26;S37/39
4.3 HazardClass
3
4.3 PackingGroup
III
4.4 Transport
UN 1993
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 4

Acute toxicity - Oral, Category 4

Eye irritation, Category 2B

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H227 Combustible liquid

H302 Harmful if swallowed

H320 Causes eye irritation

H401 Toxic to aquatic life

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P273 Avoid release to the environment.

Response

P370+P378 In case of fire: Use ... to extinguish.

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if 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.

P391 Collect spillage.

Storage

P403 Store in a well-ventilated place.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:192.991g/mol
  • Molecular Formula:C24H18CL2N4O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:3
  • Exact Mass:191.939
  • Monoisotopic Mass:191.939
  • Complexity:97.1
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:0A^2
  • Heavy Atom Count:9
  • 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: AAADcQBgAYAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGQBAAAABqACAEAgwAIAAAACA ACBCAAACAAAgAAQIiAAAAKgIICKAERCAIAAggAAIihcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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