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CAS No.: | 534-08-7 |
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Name: | 1,3-diiodopropan-2-ol |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C3H6I2O |
Molecular Weight: | 311.889 |
Synonyms: | 1,3-Diiodo-2-propanol;1,3-Diiodoisopropyl alcohol; |
EINECS: | 208-586-1 |
Density: | 2.745 g/cm3 |
Boiling Point: | 310 °C at 760 mmHg |
Flash Point: | 141.3 °C |
PSA: | 20.23000 |
LogP: | 1.21730 |
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The 2-Propanol, 1, 3-diiodo-, with the CAS registry number 534-08-7, is also known as 1, 3-Diiodo-2-propanol. Its EINECS registry number is 208-586-1. This chemical's molecular formula is C3H6I2O and molecular weight is 311.88808. What's more, its IUPAC name is 1, 3-Diiodopropan-2-ol.
Physical properties about 2-Propanol, 1, 3-diiodo- are: (1)ACD/LogP: 2.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 19.51; (6)ACD/BCF (pH 7.4): 19.51; (7)ACD/KOC (pH 5.5): 291.87; (8)ACD/KOC (pH 7.4): 291.87; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.689; (14)Molar Refractivity: 43.37 cm3; (15)Molar Volume: 113.5 cm3; (16)Polarizability: 17.19×10-24 cm3; (17)Surface Tension: 58 dyne/cm; (18)Density: 2.745 g/cm3; (19)Flash Point: 141.3 °C; (20)Enthalpy of Vaporization: 63.87 kJ/mol; (21)Boiling Point: 310 °C at 760 mmHg; (22)Vapour Pressure: 5.54E-05 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: ICC(O)CI
(2) InChI: InChI=1/C3H6I2O/c4-1-3(6)2-5/h3,6H,1-2H2
(3) InChIKey: DNKPFCQEGBJJTE-UHFFFAOYAP
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | oral | 325mg/kg (325mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Josai Shika Daiguku Kiyo. Bulletin of the Josai Dental University. Vol. 6, Pg. 151, 1977. |