3-Methoxyoestra-1,3,5(10)-trien-17-on

ESTRONE METHYL ETHER · NSC 88911 · 3-methyl ether · 3-METHOXYESTRONE · EINECS 216-613-3 · 3-O-METHYLESTRONE · Estrone Impurity 6 · Estrone Impurity 21

https://huagongshe.com/de/chemical/92895

Molekülstruktur von 3-Methoxyoestra-1,3,5(10)-trien-17-on

Identifikatoren & physikalische Daten

CAS No.	1091-94-7
Summenformel	C19H24O2
Durchschnittliche Molmasse	284,4 g/mol
Monoisotopische Masse	284,17763001 g/mol
SMILES	COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey	BCWWDWHFBMPLFQ-VXNCWWDNSA-N
PubChem CID	92895
ChEMBL	CHEMBL1409077
EC No.	216-613-3
DTXSID	DTXSID40167368
Lokaler Name	3-Methoxyoestra-1,3,5(10)-trien-17-on

Chemische & physikalische Eigenschaften

XLogP	3,5
Polarare Oberfläche (TPSA)	26,3
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	2
Frei drehbare Bindungen	1
Schwere Atome	21
Formalladung	0
Komplexität	431
Endocrine Disruptors	Potential endocrine disrupting compound
Schmelzpunkt	170.0 to 174.0 °C
Siedepunkt	427.4±45.0 °C(Predicted)
Dichte	1.103±0.06 g/cm3(Predicted)
Dampfdruck	0Pa at 25℃
Lagerbedingungen	Refrigerator
Löslichkeit	Acetonitrile (Slightly), Chloroform (Sparingly), Ethyl Acetate (Slightly)1.8mg/L at 20℃
Aggregatzustand	Solid
Farbe	White to Dark Brown
Biologische Quelle	synthetic (organic)
InChI	1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1
InChIKey	BCWWDWHFBMPLFQ-VXNCWWDNSA-N
SMILES	COc1ccc2C3CCC4(C)C(CCC4=O)C3CCc2c1
LogP (Verteilungskoeffizient)	4.58 at 25℃
CAS Datenbank	1624-62-0(CAS DataBase Reference)
NIST chemische Informationen	Estra-1,3,5(10)-trien-17-one, 3-methoxy-(1624-62-0)

Sicherheit & Vorschriften

GHS-Einstufung	WarningH302 (93.2%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Regulatorische Informationen	Status: Active Update: 17-11-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/12646
Hazard Classes and Categories	Acute Tox. 4 (93.2%)
Wassergefährdungsklasse (WGK)	3
RTECS-Nr.	KG7775000
R-Sätze (R)	20/21/22-40
Gefahrensymbole	Xn
Sicherheitshinweise (S)	22-36
Gefahrenklasse	IRRITANTAcute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralCarc. 2
Lagerklasse	11 - Combustible Solids

Anwendungen & Verwendung

Verwenden

An estrogenic hormone.