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Home> Hot Product Listed 8   > 8-acetamido-1-[[5-(methylsulfamoyl)-2-oxidophenyl]diazenyl]naphthalen-2-olate,chromium(3+),hydron
12218-95-0 structure

8-acetamido-1-[[5-(methylsulfamoyl)-2-oxidophenyl]diazenyl]naphthalen-2-olate,chromium(3+),hydron

Iupac Name:8-acetamido-1-[[5-(methylsulfamoyl)-2-oxidophenyl]diazenyl]naphthalen-2-olate;chromium(3+);hydron
CAS No.:12218-95-0
EINECS(EC#): 235-404-8
Molecular Weight:876.83400
Molecular Formula:C38H32CrN8O10S2 (isomer)
Names and Identifiers
Synonyms

Acid black 60 (C.I. 18165) Aluminum grey: (Chromium compound: Acid black 60) Chromate(1-), bis[N-[7-hydroxy-8-[[2-hydroxy- 5-[(methylamino)sulfonyl]phenyl]azo]-1-naphthalenyl ]acetamidato(2-)]-, hydrogen Chromate(1-), bisN-7-(hydroxy-.kappa.O)-8-2-(hydroxy-.kappa.O)-5-(methylamino)sulfonylphenylazo-.kappa.N1-1-naphthalenylacetamidato(2-)-, hydrogen Chromate, bis[N-[7-hydroxy-8-[[2-hydroxy-5-[(methylamino) sulfonyl]phenyl]azo]-1-naphthalenyl] acetamidato ]-, hydrogen Chromate,bis[N-[7-hydroxy-8-[[2-hydroxy-5-[(methylamino)sulfonyl]phenyl]azo]-1-naphthalenyl] acetamidato]-,hydrogen Dinalan Grey BRL Dyalan Grey BL hydrogen bis[N-[7-hydroxy-8-[[2-hydroxy-5-[(methylamino)sulphonyl]phenyl]azo]-1-naphthyl]acetamidato(2-)]chromate(1-)

Inchi
InChI=1S/2C19H18N4O5S.Cr/c2*1-11(24)21-14-5-3-4-12-6-8-17(26)19(18(12)14)23-22-15-10-13(7-9-16(15)25)29(27,28)20-2;/h2*3-10,20,25-26H,1-2H3,(H,21,24);/q;;+3/p-3
InChkey
XPUNXSYBPVFQCG-UHFFFAOYSA-K
Canonical Smiles
[H+].CC(=O)NC1=CC=CC2=C1C(=C(C=C2)[O-])N=NC3=C(C=CC(=C3)S(=O)(=O)NC)[O-].CC(=O)NC1=CC=CC2=C1C(=C(C=C2)[O-])N=NC3=C(C=CC(=C3)S(=O)(=O)NC)[O-].[Cr+3]
Properties
Boiling Point
°Cat760mmHg
Flash Point
°C
Safety and Handling
Specification

The C.I. Acid Black 60 is a kind of Organometallics. It is also known as Chromate(1-), bis(N-(7-(hydroxy-kappaO)-8-(2-(2-(hydroxy-kappaO)-5-((methylamino)sulfonyl)phenyl)diazenyl-kappaN1)-1-naphthalenyl)acetamidato(2-))-, hydrogen (1:1). Its cas registry number is 12218-95-0. Besides, it has other registry numbers which include 117537-53-8, 55524-08-8 and 70294-86-9. Its EINECS registry number is 235-404-8. Its IUPAC name is called 8-acetamido-1-[[5-(methylsulfamoyl)-2-oxidophenyl]diazenyl]naphthalen-2-olate; chromium(3+); hydron.

Physical properties about this chemical are: (1)#H bond acceptors: 18; (2)#H bond donors: 5; (3)#Freely Rotating Bonds: 9; (4)Polar Surface Area: 264.66 Å2.

In addition, you could convert the following data information into the molecular structure:
(1)InChI: InChI=1/2C19H18N4O5S.Cr/c2*1-11(24)21-14-5-3-4-12-6-8-17(26)19(18(12)14)23-22-15-10-13(7-9-16(15)25)29(27,28)20-2;/h2*3-10,20,25-26H,1-2H3,(H,21,24);/q;;+3/p-3/b2*23-22+;;
(2)Smiles: c1(S(=O)(=O)NC)ccc([O-])c(\N=N\c2c(ccc3c2c(NC(=O)C)ccc3)[O-])c1.c1(cc(c(cc1)[O-]); (3)\N=N\c1c2c(NC(=O)C)cccc2ccc1[O-])S(=O)(=O)NC.[Cr+3]

Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:876.83400g/mol
  • Molecular Formula:C38H32CrN8O10S2
  • Compound Is Canonicalized:True
  • Exact Mass:877.117
  • Monoisotopic Mass:877.117
  • Complexity:710
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:16
  • Topological Polar Surface Area:309A^2
  • Heavy Atom Count:59
  • 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:4
  • CACTVS Substructure Key Fingerprint: AAADcfB//ABgAACAAAAAAAAAAAAAAAAAAAAwYMGDAAAAAADBVAAAHgQYQAAADAyB2AQyx8LAAAKK AiVSUHDCABAhIgAIiJgHbIgKJiLA0dOEMAxk1BHIyAewwLAOoIABQCASEABBAAKAQCQgAAAAAAAA AA==
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