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Name |
Phenol,4-(2-methyl-1,3-dithiolan-2-yl)- |
EINECS | N/A |
CAS No. | 22068-57-1 | Density | 1.258 g/cm3 |
PSA | 70.83000 | LogP | 3.04490 |
Solubility | N/A | Melting Point |
N/A |
Formula | C10H12OS2 | Boiling Point | 365.7 °C at 760 mmHg |
Molecular Weight | 212.337 | Flash Point | 177.8 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
p-(2-Methyl-1,3-dithiolan-2-yl)phenol; |
Article Data | 6 |
The Phenol,4-(2-methyl-1,3-dithiolan-2-yl)-, with the CAS registry number of 22068-57-1, is also known as p-(2-Methyl-1,3-dithiolan-2-yl)phenol. This chemical's molecular formula is C10H12OS2 and molecular weight is 212.33. What's more, its IUPAC name is 4-(2-Methyl-1,3-dithiolan-2-yl)phenol. This chemical's classification code is Drug / Therapeutic Agent.
Physical properties about the Phenol,4-(2-methyl-1,3-dithiolan-2-yl)- are: (1)ACD/LogP: 3.07; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 59.83 Å2; (7)Index of Refraction: 1.644; (8)Molar Refractivity: 61.09 cm3; (9)Molar Volume: 168.7 cm3; (10)Surface Tension: 56.8 dyne/cm; (11)Density: 1.258 g/cm3; (12)Flash Point: 177.8 °C; (13)Enthalpy of Vaporization: 63.61 kJ/mol; (14)Boiling Point: 365.7 °C at 760 mmHg; (15)Vapour Pressure: 7.31E-06 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: S1C(SCC1)(c2ccc(O)cc2)C
(2) InChI: InChI=1/C10H12OS2/c1-10(12-6-7-13-10)8-2-4-9(11)5-3-8/h2-5,11H,6-7H2,1H3
(3) InChIKey: QTPANKHZSIPRCL-UHFFFAOYAZ
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 1gm/kg (1000mg/kg) | European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 17, Pg. 235, 1982. |