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6-METHOXYNICOTINIMIDAMIDE HYDROCHLORIDE structure
6-METHOXYNICOTINIMIDAMIDE HYDROCHLORIDE structure

6-METHOXYNICOTINIMIDAMIDE HYDROCHLORIDE

Iupac Name:4-(trifluoromethyl)benzenesulfonamide
CAS No.:830-43-3
Molecular Weight:225.18825
Modify Date.:2022-02-23
1. Names and Identifiers
1.1 Name
6-METHOXYNICOTINIMIDAMIDE HYDROCHLORIDE
1.2 Synonyms

3-Pyridinecarboximidamide, 6-methoxy-, hydrochloride (1:1) 6-Methoxynicotinimidamide, HCl 6-Methoxypyridine-3-carboxiMidaMide hydrochloride 6-MethoxynicotiniMidaMide hydrochloride 6-MethoxynicotiniMidaMidehydrochloride

1.3 CAS No.
830-43-3
1.4 CID
70018
1.5 Molecular Formula
C8H18N4 (isomer)
1.6 Inchi
InChI=1S/C7H6F3NO2S/c8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h1-4H,(H2,11,12,13)
1.7 InChkey
TVHXQQJDMHKGGK-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC(=CC=C1C(F)(F)F)S(=O)(=O)N
1.9 Isomers Smiles
C1=CC(=CC=C1C(F)(F)F)S(=O)(=O)N
2. Properties
3.1 Density
1.259
3.1 Melting point
175-180℃
3.1 Refractive index
1.493
3.1 Precise Quality
225.00700
3.1 PSA
68.54000
3.1 logP
3.13390
3. Safety and Handling
4.1 Risk Statements
R22
4.1 Safety Statements
S22;S36/37
4.1 Hazard Class
IRRITANT
4.1 WGK Germany
3
4.1 RTECS
DB3200000
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

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

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:225.18825g/mol
  • Molecular Formula:C8H18N4
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:225.00713409
  • Monoisotopic Mass:225.00713409
  • Complexity:285
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:68.5
  • Heavy Atom Count:14
  • 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
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