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Home> Hot Product Listed A   > AKOS002958243
67-20-9 structure

AKOS002958243

Iupac Name:1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione
CAS No.:67-20-9
Molecular Weight:238.159
Molecular Formula:C16H13N3O2 (isomer)
Names and Identifiers
Synonyms

AK250472 MCULE-6916300189 n'-(4-hydroxybenzylidene)-2-(2-methoxyphenoxy)acetohydrazide ZINC510841

Inchi
InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3+
InChkey
NXFQHRVNIOXGAQ-YCRREMRBSA-N
Canonical Smiles
C1C(=O)NC(=O)N1N=CC2=CC=C(O2)[N+](=O)[O-]
Isomers Smiles
C1C(=O)NC(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-]
Properties
Melting Point
268℃
Refractive Index
1.52 (20 C)
HS Code
29349990
Safety and Handling
Risk Statements
R22;R42/43
Safety Statements
S22;S36/37;S45
HazardClass
6.1(b)
Hazard Note
H302; H317; H334
PackingGroup
III
Transport
2811
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 67-20-9 EC: AKOS002958243 ·ECHA C&L Inventory for CAS: CAS: 67-20-9 EC: AKOS002958243
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:238.159g/mol
  • Molecular Formula:C16H13N3O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:_0.5
  • Exact Mass:238.034
  • Monoisotopic Mass:238.034
  • Complexity:390
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:121A^2
  • Heavy Atom Count:17
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcYBzuAAAAAAAAAAAAAAAAAAAAWJAAAAAAAAAAAAAAAABgAAAHgAcAAAACATBkAQxhILQRECp ALFzUwSSCAAsIgA+iAGubNqMZrKEtbuaGSD83zMI6Ya8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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