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Home> Encyclopedia > Hot Product Listed 2   > 2-methyl-4-nitro-aniline sulfate
154-42-7 structure

2-methyl-4-nitro-aniline sulfate

Iupac Name:2-amino-3,7-dihydropurine-6-thione
CAS No.:154-42-7
Molecular Weight:167.19
Molecular Formula:C8H9FN2O4S (isomer)
Names and Identifiers
Synonyms

2-methyl-4-nitroaniline sulphate AC1MI68M einecs 275-942-0 SCHEMBL10656288

Inchi
InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
InChkey
WYWHKKSPHMUBEB-UHFFFAOYSA-N
Canonical Smiles
C1=NC2=C(N1)C(=S)N=C(N2)N
Properties
Density
1.082
Melting Point
≥300 °C(lit.)
Boiling Point
373.9°C at 760 mmHg
Vapour
1.5E-17mmHg at 25°C
Refractive Index
1.5605 (estimate)
Flash Point
70.8 °C
HS Code
2933990090
Safety and Handling
Risk Statements
25-23/24/25
Safety Statements
28-36/37/39-45-28A
HazardClass
6.1
PackingGroup
III
Transport
UN 2811 6.1/PG 3
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

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

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

P330 Rinse mouth.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:167.19g/mol
  • Molecular Formula:C8H9FN2O4S
  • Compound Is Canonicalized:True
  • XLogP3-AA:_0.1
  • Exact Mass:167.027
  • Monoisotopic Mass:167.027
  • Complexity:225
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:111A^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: AAADcYBjgABAAAAAAAAAAAAAAAAAAWAAAAAgAAAAAAAAAEABgAAAHAQQAAAACAgBVgQFsBbJkACk AQZhZACAgC2REKABUYAoVACASABASAAUAAAIAAJAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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