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Home> Encyclopedia >   /  Other Inorganic Chemicals  /  Pharmaceuticals and Biochemicals  /  Pharmaceutical Intermediates
1-(trifluoromethyl)-9H-pyrido[3,4-b]indole structure
1-(trifluoromethyl)-9H-pyrido[3,4-b]indole structure

1-(trifluoromethyl)-9H-pyrido[3,4-b]indole

Iupac Name:difluoroxenon
CAS No.:13709-36-9
Molecular Weight:169.29
1. Names and Identifiers
1.1 Name
1-(trifluoromethyl)-9H-pyrido[3,4-b]indole
1.2 Synonyms

1-trifluoromethyl-9H-pyrido<3,4-b>indole 9H-Pyrido[3,4-b]indole,1-(trifluoromethyl)

1.3 CAS No.
13709-36-9
1.4 CID
83674
1.5 Molecular Formula
KOSN (isomer)
1.6 Inchi
InChI=1S/F2Xe/c1-3-2
1.7 InChkey
IGELFKKMDLGCJO-UHFFFAOYSA-N
1.8 Canonical Smiles
F[Xe]F
1.9 Isomers Smiles
F[Xe]F
2. 3D Conformer
3. Properties
3.1 Melting Point
129 °C(lit.)
4. Safety and Handling
4.1 Risk Statements
8-25-26-34
4.2 Safety Statements
17-26-28-36/37/39-45
4.3 HazardClass
5.1
4.4 PackingGroup
II
4.5 Transport
UN 3087 5.1/PG 2
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Oxidizing solids, Category 2

Acute toxicity - Oral, Category 3

Skin corrosion, Category 1B

Acute toxicity - Inhalation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H272 May intensify fire; oxidizer

H301 Toxic if swallowed

H314 Causes severe skin burns and eye damage

H330 Fatal if inhaled

Precautionary statement(s)
Prevention

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

P220 Keep away from clothing and other combustible materials.

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.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

P284 [In case of inadequate ventilation] wear respiratory protection.

Response

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

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P363 Wash contaminated clothing before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P320 Specific treatment is urgent (see ... on this label).

Storage

P405 Store locked up.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:169.29g/mol
  • Molecular Formula:KOSN
  • Compound Is Canonicalized:True
  • Exact Mass:169.901
  • Monoisotopic Mass:169.901
  • Complexity:2.8
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:0A^2
  • Heavy Atom Count:3
  • 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: AAADcQAAAYAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
7. Similar Structures Products
8. Question & Answer
  • Is this an error? Why is the nitro group reduced as the benzene ring is oxidized? I don't see any possible reducing agents here.. Also, what is the mechanism of aromatic fluorination by xenon difluoride? This appears analogous to electrophilic aromatic substitution in which benzene acts as a nucleo...
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