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Home> Hot Product Listed C   > Cyclohexaneacetamide,1-hydroxy-N-phenyl-
56-95-1 structure

Cyclohexaneacetamide,1-hydroxy-N-phenyl-

Iupac Name:(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine
CAS No.:56-95-1
EINECS(EC#): 294-762-3
Molecular Weight:625.55
Molecular Formula:C11H18N6S4 (isomer)
Names and Identifiers
Synonyms

2-(1-hydroxycyclohexyl)-n-phenylacetamide AC1Q5NB5 Cyclohexaneacetanilide,1-hydroxy- (7CI,8CI) NSC 100682 nsc100682 nsc-100682 ZINC1662352

Inchi
InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
InChkey
GHXZTYHSJHQHIJ-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl
Isomers Smiles
CC(=O)O.CC(=O)O.C1=CC(=CC=C1N/C(=N/C(=NCCCCCCN=C(/N=C(/NC2=CC=C(C=C2)Cl)
\N)N)N)/N)Cl
Properties
Melting Point
153-156°C
Boiling Point
325.6°Cat760mmHg
Safety and Handling
Risk Statements
22-43-36/37/38-50/53
Safety Statements
36/37-36-26-61-60
PackingGroup
III
Transport
UN 3077 9 / PGIII
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H301 Toxic if swallowed

H319 Causes serious eye irritation

H410 Very toxic to aquatic life with long lasting effects

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P273 Avoid release to the environment.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P391 Collect spillage.

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:625.55g/mol
  • Molecular Formula:C11H18N6S4
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.1
  • Exact Mass:504.203
  • Monoisotopic Mass:504.203
  • Complexity:649
  • Rotatable Bond Count:13
  • Hydrogen Bond Donor Count:6
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:178A^2
  • Heavy Atom Count:34
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:2
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7wAAGAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHAIQAAAACArBECQxwILAAACg ACRCZACCAAEhBwAJiAAAZoiIICLBm5GEIAhgkAJIyCcQAAAAAABAAAAAAAAAAIAAAAAAAAAAAAAA AA==
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