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5-Bromo-1-ethyl-3-(trifluoromethyl)-1H-pyrazole structure
5-Bromo-1-ethyl-3-(trifluoromethyl)-1H-pyrazole structure

5-Bromo-1-ethyl-3-(trifluoromethyl)-1H-pyrazole

Iupac Name:4-[6-(4-carbamimidoylphenoxy)hexoxy]benzenecarboximidamide;2-hydroxyethanesulfonic acid
CAS No.:659-40-5
Molecular Weight:606.706
1. Names and Identifiers
1.1 Name
5-Bromo-1-ethyl-3-(trifluoromethyl)-1H-pyrazole
1.2 CAS No.
659-40-5
1.3 CID
3080571
1.4 Molecular Formula
C11H15NO2 (isomer)
1.5 Inchi
InChI=1S/C20H26N4O2.2C2H6O4S/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24;2*3-1-2-7(4,5)6/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24);2*3H,1-2H2,(H,4,5,6)
1.6 InChkey
NBVZMBLJRHUOJR-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC(=CC=C1C(=N)N)OCCCCCCOC2=CC=C(C=C2)C(=N)N.C(CS(=O)(=O)O)O.C(CS(=O)(=O)O)O
1.8 Isomers Smiles
C1=CC(=CC=C1C(=N)N)OCCCCCCOC2=CC=C(C=C2)C(=N)N.C(CS(=O)(=O)O)O.C(CS(=O)(=O)O)O
2. Properties
3.1 Melting point
246-247° (dec)
3.1 Boiling point
696.8±55.0 °C(Predicted)
3.1 Precise Quality
606.20300
3.1 PSA
284.16000
3.1 logP
4.76760
3. Safety and Handling
4.1 Packing Group
III
4.1 Hazard Class
6.1(b)
4.1 RIDADR
2811
4.1 WGK Germany
3
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) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

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:606.706g/mol
  • Molecular Formula:C11H15NO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:606.20293577
  • Monoisotopic Mass:606.20293577
  • Complexity:505
  • Rotatable Bond Count:15
  • Hydrogen Bond Donor Count:8
  • Hydrogen Bond Acceptor Count:12
  • Topological Polar Surface Area:284
  • Heavy Atom Count:40
  • 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:3
6. Question & Answer
  • Hexamidine diisethionate (chemical name: 2-hydroxyethanesulfonic acid-4, 4’-[1, 6-hexanediylbis(oxy)] dibenzenecarboximidamide, CAS No . 659-40-5) is a very mild and safe antimicrobial agent with good tolerability and low risk of skin irritation. Hexamidine Diisethionate functions as a biocid...
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