Chromotrope 2B - ≥97% , CAS No.548-80-1

CAS: 548-80-1 Cat. No.: C100454 분자식: C₁₆H₉N₃Na₂O₁₀S₂ 분자량: 513.37 Beilstein Registry Number: 4109733 EC 번호: 208-959-9

등급 & 순도 ≥97%

Synonyms

2,7-NAPHTHALENEDISULFONIC ACID, 4,5-DIHYDROXY-3-(P-NITROPHENYLAZO)-, DISODIUM SALT | Acid Red 176 | C.I. Acid Red 176 (VAN) | Disodium 4,5-dihydroxy-3-(p-nitrophenylazo)naphthalene-2,7-disulphonate | disodium 3-[(4-nitrophenyl)hydrazinylidene]-5-oxidanyl-

Storage

Room temperature

Shipped In

Normal

사양

동의어

2,7-NAPHTHALENEDISULFONIC ACID, 4,5-DIHYDROXY-3-(P-NITROPHENYLAZO)-, DISODIUM SALT | Acid Red 176 | C.I. Acid Red 176 (VAN) | Disodium 4,5-dihydroxy-3-(p-nitrophenylazo)naphthalene-2,7-disulphonate | disodium 3-[(4-nitrophenyl)hydrazinylidene]-5-oxidanyl-

사양 및 순도

≥97%

보관 조건

Room temperature

배송

Normal

순수함

≥97%

이름과 식별자

Pubchem Sid

488184129

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488184129

정식 스마일

C1=CC(=CC=C1N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])O)O)[N+](=O)[O-].[Na+].[Na+]

IUPAC Name

disodium;4,5-dihydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate

InChIKey

AXUUHWJXDWBCSG-UHFFFAOYSA-L

INCHI

1S/C16H11N3O10S2.2Na/c20-12-7-11(30(24,25)26)5-8-6-13(31(27,28)29)15(16(21)14(8)12)18-17-9-1-3-10(4-2-9)19(22)23;;/h1-7,20-21H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2

이성체 SMILES

C1=CC(=CC=C1N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])O)O)[N+](=O)[O-].[Na+].[Na+]

WGK 독일

3

분자량

513.37

Beilstein

4109733

Reaxy-Rn

4109733

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4109733&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Naphthalenes
      • Subclass Naphthalene sulfonic acids and derivatives
        • Level5 Naphthalene sulfonates
          • Level6 2-naphthalene sulfonates

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Naphthalenes
• Subclass: Naphthalene sulfonic acids and derivatives
• Intermediate Tree Nodes: Naphthalene sulfonates
• Direct Parent: 2-naphthalene sulfonates
• Alternative Parents: 2-naphthalene sulfonic acids and derivatives Nitrobenzenes 1-sulfo,2-unsubstituted aromatic compounds Nitroaromatic compounds Phenoxides Sulfonyls Organosulfonic acids Azo compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organooxygen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthalene sulfonate - 2-naphthalene sulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Nitrobenzene - Arylsulfonic acid or derivatives - Nitroaromatic compound - Phenoxide - Monocyclic benzene moiety - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic nitro compound - C-nitro compound - Azo compound - Organic alkali metal salt - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic homopolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

화학 및 물리적 특성

• 감도: Moisture sensitive.
• 녹는점(°C): 300°C
• 분자량: 513.400 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 2
• Exact Mass: 512.952 Da
• Monoisotopic Mass: 512.952 Da
• Topological Polar Surface Area: 242.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 873.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3