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3,5-Dithia-1,7-heptanediol

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Name

3,5-Dithia-1,7-heptanediol

EINECS 256-166-1
CAS No. 44860-68-6 Density 1.255 g/cm3
PSA 91.06000 LogP 0.39490
Solubility N/A Melting Point N/A
Formula C5H12O2S2 Boiling Point 357.2 °C at 760 mmHg
Molecular Weight 168.281 Flash Point 173.7 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 44860-68-6 (3,5-DITHIA-1,7-HEPTANEDIOL) Hazard Symbols N/A
Synonyms

Ethanol,2,2'-(methylenedithio)di- (6CI);Bis(2-hydroxyethylthio)methane;NSC 2875;NSC409772;

Article Data 7

3,5-Dithia-1,7-heptanediol Specification

The 3,5-Dithia-1,7-heptanediol with the cas number 44860-68-6 is also called Ethanol,2,2'-[methylenebis(thio)]bis-. The IUPAC name is 2-(2-hydroxyethylsulfanylmethylsulfanyl)ethanol. Its EINECS registry number is 256-166-1. The molecular formula is C5H12O2S2.

The properties of the chemical are: (1)ACD/LogP: 0.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.31; (4)ACD/LogD (pH 7.4): 0.31; (5)ACD/BCF (pH 5.5): 1.02; (6)ACD/BCF (pH 7.4): 1.02; (7)ACD/KOC (pH 5.5): 35.23; (8)ACD/KOC (pH 7.4): 35.23; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 69.06 Å2; (13)Index of Refraction: 1.574; (14)Molar Refractivity: 44.27 cm3; (15)Molar Volume: 134 cm3; (16)Polarizability: 17.55×10-24cm3; (17)Surface Tension: 55.5 dyne/cm; (18)Enthalpy of Vaporization: 69.76 kJ/mol; (19)Vapour Pressure: 1.54×10-6 mmHg at 25°C.

Preparation: This chemical can be prepared by the reaction of 2-mercapto-ethanol and diiodomethane. This reaction needs reagent Na2CO3, catalyst Pt(dppm)Cl2 and solvent acetone at heating condition. The reaction time is 24 hours. The yield is 73%.

You can still convert the following datas into molecular structure:
(1)SMILES: OCCSCSCCO
(2)InChI: InChI=1/C5H12O2S2/c6-1-3-8-5-9-4-2-7/h6-7H,1-5H2
(3)InChIKey: GAECBAMNQFGJIM-UHFFFAOYAH

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 skin 1mL/kg (1mL/kg) SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" National Technical Information Service. Vol. OTS0544154,
mouse LD intraperitoneal > 500mg/kg (500mg/kg)   "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 5, Pg. 142, 1953.

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