-
Name
1,3-diiodopropan-2-ol
- EINECS 208-586-1
- CAS No. 534-08-7
- Article Data4
- CAS DataBase
- Density 2.745 g/cm3
- Solubility
- Melting Point
- Formula C3H6I2O
- Boiling Point 310 °C at 760 mmHg
- Molecular Weight 311.889
- Flash Point 141.3 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 1,3-Diiodo-2-propanol;1,3-Diiodoisopropyl alcohol;
- PSA 20.23000
- LogP 1.21730
2-Propanol, 1,3-diiodo- Specification
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. |
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- 53408-96-1
- 53411-33-9
- 53411-70-4
- 53412-38-7
- 534-13-4
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- 53414-26-9
- 534-15-6
- 5341-58-2
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