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561-20-6

561-20-6 Structure

561-20-6 Structure
IdentificationMore
[Name]

CACOTHELINE
[CAS]

561-20-6
[Synonyms]

CACOTHELINE
NITROBRUCIQUINONE
2,3-dihydro-4-nitro-2,3-dioxo-10-secostrychnidin-10-oicacid
CACOTHELIN
CacothelineGr(RedoxIndicator)
nitrobrucine
Cacotheline Monohydrate
2,3-Dihydro-4-nitro-2,3-dioxo-9,10-secostrychinidin-10-oic acid
[EINECS(EC#)]

209-215-6
[Molecular Formula]

C21H21N3O7
[MDL Number]

MFCD00077211
[Molecular Weight]

427.41
[MOL File]

561-20-6.mol
Chemical PropertiesBack Directory
[Melting point ]

>299.85°C
[Boiling point ]

542.58°C (rough estimate)
[density ]

1.4011 (rough estimate)
[refractive index ]

1.6300 (estimate)
[form ]

Solid
[pka]

4.18±0.10(Predicted)
[color ]

White to yellow crystal
[Merck ]

1605
[CAS DataBase Reference]

561-20-6(CAS DataBase Reference)
[EPA Substance Registry System]

Cacotheline (561-20-6)
Safety DataBack Directory
[Safety Statements ]

S22:Do not breathe dust .
S24/25:Avoid contact with skin and eyes .
[RIDADR ]

2811
[HS Code ]

2939.79.0000
[HazardClass ]

6.1(b)
[PackingGroup ]

III
Hazard InformationBack Directory
[Uses]

Indicator.
[Purification Methods]

Cacotheline gives yellow crystals from H2O. It is then dried over H2SO4 which gives the dihydrate, and in a vacuum over H2SO4 at 105o it forms the anhydrous compound. The hydrochloride separates as the hydrate (on heating in vacuum at 80o) in orange-yellow prisms or plates, m 250o(dec) and forms a resorcinol complex which gives brown crystals from EtOH, m 325o, and a hydroquinone complex as dark red crystals from EtOH, m 319o. [Leuchs & Leuchs Chem Ber 43 1042 1910, Teuber Chem Ber 86 232, (UV: 242) 1953; complexes: Gallo Gazz Chim Ital 85 1441 1955.] It is used in the titrimetric estimation of Sn2+ ions [Szrvas & Lantos Talanta 10 477 1963]. [Beilstein 27 III/IV 8014.]
Spectrum DetailBack Directory
[Spectrum Detail]

CACOTHELINE(561-20-6)MS
CACOTHELINE(561-20-6)IR1
CACOTHELINE(561-20-6)IR2
Well-known Reagent Company Product InformationBack Directory
[Sigma Aldrich]

561-20-6(sigmaaldrich)
[TCI AMERICA]

Cacotheline  Monohydrate,>98.0%(T)(561-20-6)
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