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534-08-7

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Basic Information
CAS No.: 534-08-7
Name: 1,3-diiodopropan-2-ol
Article Data: 4
Molecular Structure:
Molecular Structure of 534-08-7 (1,3-diiodopropan-2-ol)
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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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.