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50-50-0

50-50-0 Structure

50-50-0 Structure
IdentificationMore
[Name]

Estradiol benzoate
[CAS]

50-50-0
[Synonyms]

1,3,5(10)-ESTRATRIEN-3,17-BETA-DIOL 3-BENZOATE
1,3,5(10)-estratriene-3,17b-diol 3-benzoate
1,3,5[10]-ESTRATRIENE-3,17BETA-DIOL 3-BENZOATE
17-BETA-ESTRADIOL 3-BENZOATE
17beta-estradiol benzoate
3,17b-dihydroxy-1,3,5(10)-estratriene 3-benzoate
3,17BETA-DIHYDROXY-1,3,5[10]-ESTRATRIENE 3-BENZOATE
3-BENZOYLOXY-17-BETA-ESTROL
BENZOIC ACID (8R,9S,13S,14S,17S)-17-HYDROXY-13-METHYL-7,8,9,11,12,13,14,15,16,17-DECAHYDRO-6H-CYCLOPENTA[A]PHENANTHREN-3-YL ESTER
B-ESTRADIOL-3-BENZOATE
BETA-ESTRADIOL 3-BENZOATE
BETA-ESTRADIOL BENZOATE
DIFFOLISTEROL
ESTON-B
ESTRA-1,3,5(10)-TRIENE-3,17BETA-DIOL 3 BENZOATE
ESTRADIOL BENZOATE
(17beta)-Estra-1,3,5(10)-triene-3,17-diol 3-benzoate
1,3,5(10)-Estratriene-3,17-diol-3-benzoate
1,3,5(10)-Oestratriene-3,17-beta-diol 3-benzoate
1,3,5(10)-oestratriene-3,17-beta-diol3-benzoate
[EINECS(EC#)]

200-043-7
[Molecular Formula]

C25H28O3
[MDL Number]

MFCD00003692
[Molecular Weight]

376.49
[MOL File]

50-50-0.mol
Chemical PropertiesBack Directory
[Melting point ]

191-198 °C(lit.)
[alpha ]

D25 +58 to +63° (c = 2 in dioxane)
[Boiling point ]

465.03°C (rough estimate)
[density ]

1.0493 (rough estimate)
[refractive index ]

1.5460 (estimate)
[storage temp. ]

2-8°C
[solubility ]

Practically insoluble in water, freely soluble in methylene chloride, sparingly soluble in acetone, slightly soluble in methanol.
[form ]

neat
[pka]

15.06±0.40(Predicted)
[color ]

White
[Water Solubility ]

0.4mg/L(25 ºC)
[Merck ]

3703
[BRN ]

3107526
[InChIKey]

UYIFTLBWAOGQBI-BZDYCCQFSA-N
[SMILES]

[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc4cc(OC(=O)c5ccccc5)ccc24
[CAS DataBase Reference]

50-50-0(CAS DataBase Reference)
[NIST Chemistry Reference]

Estradiol benzoate(50-50-0)
Safety DataBack Directory
[Symbol(GHS) ]

Health Hazard (GHS08)
GHS08
[Signal word ]

Danger
[Hazard statements ]

H351-H360FD
[Precautionary statements ]

P201-P202-P280-P308+P313-P405-P501
[Hazard Codes ]

T
[Risk Statements ]

R60:May impair fertility.
R61:May cause harm to the unborn child.
R40:Limited evidence of a carcinogenic effect.
[Safety Statements ]

S53:Avoid exposure-obtain special instruction before use .
S22:Do not breathe dust .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) .
[WGK Germany ]

3
[RTECS ]

KG4050000
[F ]

8
[HS Code ]

29372319
[Storage Class]

6.1C - Combustible acute toxic Cat.3
toxic compounds or compounds which causing chronic effects
[Hazard Classifications]

Carc. 2
Repr. 1B
[Safety Profile]

Confirmed carcinogen with experimental carcinogenic, tumorigenic, and teratogenic data. Human reproductive effects by intramuscular route: menstrual cycle changes and disorders. Experimental reproductive effects. Mutation data reported. A steroid. When heated to decomposition it emits acrid smoke and irritating fumes. See also ESTRADIOL.
[Hazardous Substances Data]

50-50-0(Hazardous Substances Data)
Material Safety Data Sheet(MSDS)Back Directory
[msds information]

1,3,5(10)-Estratriene-3,17b-diol 3-benzoate(50-50-0).msds
Hazard InformationBack Directory
[Chemical Properties]

White solid
[Uses]

antiacne, antineoplastic
[Uses]

Estradiol is the major estrogen secreted by the premenopausal ovary. Estradiol benzoate is an estradiol analog which contains a benzyl ester at the C-3 position. Estradiol benzoate is useful in the tr eatment of lesions produced by diminution of bodily production of estrogens.
[Definition]

ChEBI: A benzoate ester resulting from the formal condensation of benzoic acid with the phenolic hydroxy group of 17beta-estradiol.
[Clinical Use]

Estradiol is a semisynthetic estrogen compound. Its effects will mimic that of estrogen in animals. The most common use in small animals has been to terminate pregnancy.
Estradiol benzoate also has been used to terminate pregnancy (5-10 mg/kg divided into two or three SQ injections). Estradiol cypionate formulation had high efficacy (95%), but it had serious adverse effects and is not recommended. Estradiol cypionate is longer acting and more potent than other estrogen formulations. Estradiol valerate injection (20 mg/mL) is also available for human medicine to treat hypoestrogenism.
Spectrum DetailBack Directory
[Spectrum Detail]

Estradiol benzoate(50-50-0)1HNMR
Estradiol benzoate(50-50-0)13CNMR
Estradiol benzoate(50-50-0)IR1
Estradiol benzoate(50-50-0)Raman
Well-known Reagent Company Product InformationBack Directory
[Sigma Aldrich]

50-50-0(sigmaaldrich)
[TCI AMERICA]

Estradiol Benzoate,>97.0%(GC)(50-50-0)
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