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101952-86-7
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Basic Information
CAS No.: 101952-86-7
Name: sodium 4-{(1R,2S)-1-ethyl-2-[4-(phosphonooxy)phenyl]butyl}phenyl hydrogen phosphate
Molecular Structure:
Molecular Structure of 101952-86-7 (sodium 4-{(1R,2S)-1-ethyl-2-[4-(phosphonooxy)phenyl]butyl}phenyl hydrogen phosphate)
Formula: C18H24 O8 P2 . Na
Molecular Weight: 453.35
Density: g/cm3
Boiling Point: 618.1°Cat760mmHg
Flash Point: 327.6°C
Safety: Poison by intraperitoneal route. Moderately toxic by ingestion and subcutaneous routes. When heated to decomposition it emits toxic fumes of POx and Na2O.
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  • Phenol,4,4'-(1,2-diethyl-1,2-ethanediyl)bis-, bis(dihydrogen phosphate), monosodiumsalt, (R*,S*)- (9CI)

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    Phenol,4,4'-(1,2-diethyl-1,2-ethanediyl)bis-, bis(dihydrogen phosphate), monosodiumsalt, (R*,S*)- (9CI)

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Chemistry

IUPAC Name: Sodium [4-[(3R,4S)-4-(4-phosphonooxyphenyl)hexan-3-yl]phenyl] hydrogen phosphate
Synonyms of Sodium hexestrol diphosphate (CAS NO.101952-86-7): Hexestrol diphosphate sodium ; Phenol, 4,4'-(1,2-diethylethylene)di-, bis(dihydrogen phosphate), sodium salt, meso-
CAS NO: 101952-86-7
Molecular Formula: C18H23NaO8P2
Molecular Weight : 452.3077
Molecular Structure:
H bond acceptors: 8
H bond donors: 4
Freely Rotating Bonds: 9
Polar Surface Area: 120.14 Å2
Flash Point: 327.6 °C
Enthalpy of Vaporization: 96.35 kJ/mol
Boiling Point: 618.1 °C at 760 mmHg
Vapour Pressure: 3.88E-16 mmHg at 25°C

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. 744, 1982.
mouse LD50 oral 1gm/kg (1000mg/kg)   Drugs in Japan Vol. 6, Pg. 744, 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. 744, 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. 744, 1982.

Safety Profile

Poison by intraperitoneal route. Moderately toxic by ingestion and subcutaneous routes. When Sodium hexestrol diphosphate (CAS NO.101952-86-7) is heated to decomposition, it emits toxic fumes of POx and Na2O.