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Tetrakis(acetato-O)(:4-(3,6-dihydroxy-3-oxospiro(isobenzofuran-1(3H),9-(9H)xanthene)-2,4,5,7-tetrayl))tetramercury structure
Tetrakis(acetato-O)(:4-(3,6-dihydroxy-3-oxospiro(isobenzofuran-1(3H),9-(9H)xanthene)-2,4,5,7-tetrayl))tetramercury structure

Tetrakis(acetato-O)(:4-(3,6-dihydroxy-3-oxospiro(isobenzofuran-1(3H),9-(9H)xanthene)-2,4,5,7-tetrayl))tetramercury

Iupac Name:disodium;4-amino-3-[(4-nitrophenyl)diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate
CAS No.:1064-48-8
Molecular Weight:616.487
1. Names and Identifiers
1.1 Name
Tetrakis(acetato-O)(:4-(3,6-dihydroxy-3-oxospiro(isobenzofuran-1(3H),9-(9H)xanthene)-2,4,5,7-tetrayl))tetramercury
1.2 Synonyms

tetrakis(acetato-O)[mu4-(3',6'-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthene]-2',4',5',7'-tetrayl)]tetramercury

1.3 CAS No.
1064-48-8
1.4 CID
135442942
1.5 Molecular Formula
C16H14O5 (isomer)
1.6 Inchi
InChI=1S/C22H16N6O9S2.2Na/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31;;/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2
1.7 InChkey
AOMZHDJXSYHPKS-UHFFFAOYSA-L
1.8 Canonical Smiles
C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])N=NC4=CC=C(C=C4)[N+](=O)[O-])N)O.[Na+].[Na+]
1.9 Isomers Smiles
C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])N=NC4=CC=C(C=C4)[N+](=O)[O-])N)O.[Na+].[Na+]
2. Properties
3.1 Melting point
275 C
3.1 Boiling point
621.4°Cat760mmHg
3.1 Vapour pressure
4.85X10-29 mm Hg at 25 °C (est)
3.1 Precise Quality
616.005920
3.1 PSA
272.67000
3.1 logP
7.94080
3. Safety and Handling
4.1 Symbol
GHS02, GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
43
4.1 Safety Statements
S24/25
4.1 Hazard Declaration
H226-H315-H319-H336
4.1 RIDADR
25kgs
4.1 Caution Statement
P261-P305 + P351 + P338
4.1 WGK Germany
3
4.1 RTECS
QJ6196000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1B

Specific target organ toxicity \u2013 repeated exposure, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H317 May cause an allergic skin reaction

H372 Causes damage to organs through prolonged or repeated exposure

Precautionary statement(s)
Prevention

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

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

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P264 Wash ... thoroughly after handling.

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

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

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

P362+P364 Take off contaminated clothing and wash it before reuse.

P314 Get medical advice/attention if you feel unwell.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:616.487g/mol
  • Molecular Formula:C16H14O5
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:616.00590696
  • Monoisotopic Mass:616.00590696
  • Complexity:1110
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:14
  • Topological Polar Surface Area:273
  • Heavy Atom Count:41
  • 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:3
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