CAS No.6898-97-1,Diethylstilbestrol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	6898-97-1
Name:	Diethylstilbestrol
Article Data:	4

Formula:	C₁₈H₂₀O₂
Molecular Weight:	268.356
Synonyms:	4,4'-Stilbenediol,α,α'-diethyl- (8CI);3,4-Bis(4'-hydroxyphenyl)-3-hexene;3-Hexene, 3,4-bis(4-hydroxyphenyl)-;4,4'-(3-Hexen-3,4-ylene)diphenol;4,4'-Dihydroxy-α,β-diethylstilbene;
EINECS:	200-278-5
Density:	1.108 g/cm³
Melting Point:	170-172 °C(lit.)
Boiling Point:	407.102 °C at 760 mmHg
Flash Point:	186.946 °C
Solubility:	PRACTICALLY INSOLUBLE
Hazard Symbols:	T,N
Risk Codes:	45-61-36/37/38-51/53
Safety:	53-36/37/39-45-60-61
Transport Information:	UN 3077 9/PG 3
PSA:	40.46000
LogP:	4.82860

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Specification

The Phenol,4,4'-(1,2-diethyl-1,2-ethenediyl)bis-, with the CAS registry number 6898-97-1, is also known as 3,4-Bis(4'-hydroxyphenyl)-3-hexene. It belongs to the product category of Stilbenes. Its EINECS number is 200-278-5. This chemical's molecular formula is C₁₈H₂₀O₂ and formula weight is 268.35. What's more, its IUPAC name is 4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol.

Physical properties of Phenol,4,4'-(1,2-diethyl-1,2-ethenediyl)bis- are: (1)ACD/LogP: 5.93; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.93; (4)ACD/BCF (pH 5.5): 18831.26; (5)ACD/BCF (pH 7.4): 18801.84; (6)ACD/KOC (pH 5.5): 39952.41; (7)ACD/KOC (pH 7.4): 39889.99; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 18.46 Å²; (12)Index of Refraction: 1.603; (13)Molar Refractivity: 83.22 cm³; (14)Molar Volume: 242.2 cm³; (15)Surface Tension: 46.2 dyne/cm; (16)Density: 1.107 g/cm³; (17)Flash Point: 186.9 °C; (18)Enthalpy of Vaporization: 68.46 kJ/mol; (19)Boiling Point: 407.1 °C at 760 mmHg; (20)Vapour Pressure: 3.29E-07 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you need rinse immediately with plenty of water and seek medical advice. It may cause cancer and cause harm to the unborn child. It should be avoided releasing to the environment refering to special instructions/safety data sheet. It is toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. This material and its container must be disposed of as hazardous waste. When using it, you should wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCC(=C(CC)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
(2)InChI: InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3
(3)InChIKey: RGLYKWWBQGJZGM-UHFFFAOYSA-N