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Resazurin Sodium Salt(CAS No. 62758-13-8)

Resazurin Sodium Salt C12H6NNaO4 (cas 62758-13-8) Molecular Structure

62758-13-8 Structure

Identification and Related Records

【Name】
Resazurin Sodium Salt
【CAS Registry number】
62758-13-8
【Synonyms】
3H-Phenoxazin-3-one, 7-hydroxy-, 10-oxide, sodium salt
3H-Phenoxazin-3-one, 7-hydroxy-, 10-oxide, sodium salt (1:1)
7-Sodiooxy-3H-phenoxazin-3-one 10-oxide
【EINECS(EC#)】
263-718-5
【Molecular Formula】
C12H6NNaO4 (Products with the same molecular formula)
【Molecular Weight】
251.17
【Inchi】
InChI=1/C12H7NO4.Na/c14-7-1-3-9-11(5-7)17-12-6-8(15)2-4-10(12)13(9)16;/h1-6,14H;/q;+1/p-1
【Canonical SMILES】
C1=CC2=C(C=C1O)OC3=CC(=O)C=CC3=[N+]2[O-]
【MOL File】
62758-13-8.mol

Chemical and Physical Properties

【Appearance】
dark red crystals with a greenish lustre
【Melting Point】
>200℃
【Boiling Point】
477.2 ºC at 760 mmHg
【Flash Point】
242.4 ºC
【Water】
soluble
【Solubilities】
soluble in water
【Stability】
Stable. Incompatible with strong oxidizing agents.
【Storage temp】
Store at RT.
【Computed Properties】
Molecular Weight:229.18828 [g/mol]
Molecular Formula:C12H7NO4
XLogP3-AA:-0.1
H-Bond Donor:1
H-Bond Acceptor:4
Rotatable Bond Count:0
Tautomer Count:5
Exact Mass:229.037508
MonoIsotopic Mass:229.037508
Topological Polar Surface Area:75.3
Heavy Atom Count:17
Formal Charge:0
Complexity:463
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Ring Count:3
Effective Rotor Count:0
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
Xn:Harmful;
【Risk Statements】
R22;R36/37/38
【Safety Statements 】
S26;S36/37/39
【Safety】

Hazard Codes: IrritantXi,Xn
Risk Statements: 36/37/38-22 
R36/37/38: Irritating to eyes, respiratory system and skin. 
R22:Harmful if swallowed.
Safety Statements: 26-36/37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.
WGK Germany: 3

Biomedical Effects and Toxicity

【Pharmacological Action】
- Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. Indicators are substances that change in physical appearance, e.g., color, at or approaching the endpoint of a chemical titration, e.g., on the passage between acidity and alkalinity. Reagents are substances used for the detection or determination of another substance by chemical or microscopical means, especially analysis. Types of reagents are precipitants, solvents, oxidizers, reducers, fluxes, and colorimetric reagents. (From Grant & Hackh's Chemical Dictionary, 5th ed, p301, p499)

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