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1H-Pyrrole-2-carboxylic acid, 5-[5-(trifluoromethyl)benzo[b]thien-2-yl]- structure
1H-Pyrrole-2-carboxylic acid, 5-[5-(trifluoromethyl)benzo[b]thien-2-yl]- structure

1H-Pyrrole-2-carboxylic acid, 5-[5-(trifluoromethyl)benzo[b]thien-2-yl]-

Iupac Name:rubidium(1+);iodate
CAS No.: 13446-76-9
Molecular Weight:260.369
Modify Date.: 2022-02-11 09:38
1. Names and Identifiers
1.1 Name
1H-Pyrrole-2-carboxylic acid, 5-[5-(trifluoromethyl)benzo[b]thien-2-yl]-
1.2 CAS No.
13446-76-9
1.3 CID
23673706
1.4 Molecular Formula
C9H7BrN2O2 (isomer)
1.5 Inchi
InChI=1S/HIO3.Rb/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1
1.6 InChkey
CIOUAZZDKTZOPK-UHFFFAOYSA-M
1.7 Canonical Smiles
[O-]I(=O)=O.[Rb+]
1.8 Isomers Smiles
[O-]I(=O)=O.[Rb+]
2. Properties
3.1 Precise Quality
259.80100
3.1 PSA
57.20000
3.1 logP
0.52930
3. Safety and Handling
4.1 Packing Group
II
4.1 Hazard Class
5.1
4.1 RIDADR
UN1479
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H272 May intensify fire; oxidizer

H317 May cause an allergic skin reaction

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 260.369g/mol
  • Molecular Formula: C9H7BrN2O2
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 259.80101
  • Monoisotopic Mass: 259.80101
  • Complexity: 49.8
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 57.2
  • Heavy Atom Count: 5
  • 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: 2
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