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Home> Hot Product Listed 2   > 2-Naphthalenesulfonicacid,7-[2-[2,4-dihydroxy-5-[2-[4-[2-(4-sulfophenyl)diazenyl]phenyl]diazenyl]phe...
10397-58-7 structure

2-Naphthalenesulfonicacid,7-[2-[2,4-dihydroxy-5-[2-[4-[2-(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxy-

Iupac Name:4-methoxy-3-nitrobenzamide
CAS No.:10397-58-7
Molecular Weight:196.162
Molecular Formula:C8H8O4S (isomer)
Names and Identifiers
Synonyms

2-Naphthalenesulfonicacid, 7-[[2,4-dihydroxy-5-[[4-[(4-sulfophenyl)azo]phenyl]azo]phenyl]azo]-4-hydroxy-(9CI)

Inchi
InChI=1S/C8H8N2O4/c1-14-7-3-2-5(8(9)11)4-6(7)10(12)13/h2-4H,1H3,(H2,9,11)
InChkey
PCQFJXUTKOUTRW-UHFFFAOYSA-N
Canonical Smiles
COC1=C(C=C(C=C1)C(=O)N)[N+](=O)[O-]
Properties
Density
1.17
Melting Point
173-176°C
Boiling Point
362.5°C at 760 mmHg
Vapour
0.000147mmHg at 25°C
Refractive Index
1.587
Flash Point
167.8°C
Safety and Handling
Risk Statements
R20/21/22
Safety Statements
S22;S26;S36;S37;S39
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:196.162g/mol
  • Molecular Formula:C8H8O4S
  • Compound Is Canonicalized:True
  • Exact Mass:196.048
  • Monoisotopic Mass:196.048
  • Complexity:238
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:98.1A^2
  • Heavy Atom Count:14
  • 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: AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAUAAAADAyBmAIyxoBQRACJ AiVSUwCCCAAkIgAoiAEHbMoOJjKEtZuBMSBkwFEI6Yec3ADOIAAAQAAAEABAAACAAAAgAAAAAAAA AA==
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