-
Name
HEXESTROL
- EINECS 201-518-1
- CAS No. 84-16-2
- Article Data48
- CAS DataBase
- Density 1.093 g/cm3
- Solubility
- Melting Point 186 °C
- Formula C18H22O2
- Boiling Point 399.5 °C at 760 mmHg
- Molecular Weight 270.371
- Flash Point 181.6 °C
- Transport Information
- Appearance crystalline solid
- Safety 53-45
- Risk Codes 45
-
Molecular Structure
-
Hazard Symbols
T
- Synonyms Phenol,4,4'-(1,2-diethyl-1,2-ethanediyl)bis-, (R*,S*)-;Phenol,4,4'-(1,2-diethylethylene)di-, meso- (8CI);Cycloestrol;Erythrohexestrol;Estrifar;Estronal;Extra-Plex;Hexanoestrol;Hexestrofen;Hexron;Hormoestrol;Mesohexestrol;NSC 9894;Sinestrol;Synthovo;Syntrogene;meso-3,4-Bis(p-hydroxyphenyl)-n-hexane;meso-3,4-Di(p-hydroxyphenyl)-n-hexane;meso-Hexestrol;
- PSA 40.46000
- LogP 4.78520
Hexestrol Chemical Properties
Product Name: Hexestrol (CAS NO.84-16-2)
Molecular Formula: C18H22O2
Molecular Weight: 270.37g/mol
Mol File: 84-16-2.mol
Einecs: 201-518-1
Appearance: Crystalline Solid
Melting Point: 186 °C
Boiling point: 399.5 °C at 760 mmHg
Flash Point: 181.6 °C
Density: 1.093 g/cm3
Surface Tension: 45.5 dyne/cm
Enthalpy of Vaporization: 67.56 kJ/mol
Vapour Pressure: 5.92E-07 mmHg at 25°C
XLogP3-AA: 5.2
H-Bond Donor: 2
H-Bond Acceptor: 2
Structure Descriptors of Hexestrol (CAS NO.84-16-2):
IUPAC Name: 4-[4-(4-hydroxyphenyl)hexan-3-yl]phenol
Canonical SMILES: CCC(C1=CC=C(C=C1)O)C(CC)C2=CC=C(C=C2)O
InChI: InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3
InChIKey: PBBGSZCBWVPOOL-UHFFFAOYSA-N
Product Categories: Aromatics; Intermediates & Fine Chemicals; Pharmaceuticals
Hexestrol Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 200mg/kg (200mg/kg) | Drugs in Japan Vol. 6, Pg. 743, 1982. | |
| mouse | LD50 | oral | 1gm/kg (1000mg/kg) | Drugs in Japan Vol. 6, Pg. 743, 1982. | |
| mouse | LD50 | subcutaneous | > 3gm/kg (3000mg/kg) | Drugs in Japan Vol. 6, Pg. 744, 1982. | |
| rat | LD50 | intraperitoneal | 200mg/kg (200mg/kg) | Drugs in Japan Vol. 6, Pg. 743, 1982. | |
| rat | LD50 | oral | > 2gm/kg (2000mg/kg) | Drugs in Japan Vol. 6, Pg. 744, 1982. | |
| rat | LD50 | subcutaneous | 1gm/kg (1000mg/kg) | Drugs in Japan Vol. 6, Pg. 743, 1982. |
Hexestrol Safety Profile
Poison by intraperitoneal route. Moderately toxic by ingestion and subcutaneous routes. Questionable carcinogen with experimental carcinogenic and neoplastigenic data. Experimental teratogenic and reproductive effects. Mutation data reported. See also diethylstilbestrols.
Safety Information of Hexestrol (CAS NO.84-16-2):
Hazard Codes: T
Risk Statements: 45
45: May cause cancer
Safety Statements: 53-45
45: In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
53: Avoid exposure - obtain special instruction before use
Hexestrol Specification
Hexestrol ,its CAS NO. is 84-16-2,the synonyms is Erythro-hexestrol ; Erythrohexestrol ; Estra-Plex ; Estrifar ; Estronal ; Extra-plex ; Hexestrofen ; Hexoestrol ; Hexron ; Mesohexestrol ; NSC 9894 ; Phenol, 4,4'-(1,2-diethyl-1,2-ethanediyl)bis-, (R*,S*)- ; Sinestrol ; Synestrol ; Synthovo ; Syntrogene ; Threo-hexestrol ; gamma,delta-Di(p-hydroxyphenyl)-hexane ; meso-3,4-Bis(p-hydroxyphenyl)-n-hexane ; meso-Hexestrol ; (R*,S*)-4,4'-(1,2-Diethylethylene)bis(phenol) ; Phenol, 4,4'-((1R,2S)-1,2-diethyl-1,2-ethanediyl)bis-, rel- ; Phenol, 4,4'-(1,2-diethyl-1,2-ethanediyl)bis-, (R*,S*)- ; Phenol, 4,4'-(1,2-diethylethylene)di-, meso- .
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