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Home> Encyclopedia >   /  Agrochemical Intermediates  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Organic Intermediates  /  Syntheses Material Intermediates
2,2,2-trichloro-1-(dimethoxyphosphinyl)ethyl isocyanate structure
2,2,2-trichloro-1-(dimethoxyphosphinyl)ethyl isocyanate structure

2,2,2-trichloro-1-(dimethoxyphosphinyl)ethyl isocyanate

Iupac Name:1H-indole-6-carbaldehyde
CAS No.:1196-70-9
Molecular Weight:145.161
1. Names and Identifiers
1.1 Name
2,2,2-trichloro-1-(dimethoxyphosphinyl)ethyl isocyanate
1.2 CAS No.
1196-70-9
1.3 CID
2773435
1.4 Molecular Formula
C5H12N2O2 (isomer)
1.5 Inchi
InChI=1S/C9H7NO/c11-6-7-1-2-8-3-4-10-9(8)5-7/h1-6,10H
1.6 InChkey
VSPBWOAEHQDXRD-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC(=CC2=C1C=CN2)C=O
1.8 Isomers Smiles
C1=CC(=CC2=C1C=CN2)C=O
2. 3D Conformer
3. Properties
3.1 Melting Point
127-131℃
4. Safety and Handling
4.1 Risk Statements
R36;R43
4.2 Safety Statements
S26;S36/37
4.3 HazardClass
IRRITANT
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H317 May cause an allergic skin reaction

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

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

P264 Wash ... thoroughly after handling.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

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

P362+P364 Take off contaminated clothing and wash it before reuse.

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

6. Computational chemical data
  • Molecular Weight:145.161g/mol
  • Molecular Formula:C5H12N2O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.1
  • Exact Mass:145.053
  • Monoisotopic Mass:145.053
  • Complexity:158
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:32.9A^2
  • Heavy Atom Count:11
  • 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: AAADcYByIAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQAAAADAjhngY8wPLJkACo Azx3xACCgCA1AiAI2aE4ZNgIIPLAlZGEIQhgkADIyYcciMCOQAAAQAACAACAAACAAAQAAAAAAAAA AA==
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