Isoxazole, 4-iodo-5-methyl-3-phenyl- supplier

Name
4-IODO-5-METHYL-3-PHENYLISOXAZOLE
EINECS
CAS No. 31295-66-6
Article Data3
CAS DataBase
Density 1.686 g/cm³
Solubility
Melting Point 104-105°C
Formula C₁₀H₈INO
Boiling Point 353.9 °C at 760 mmHg
Molecular Weight 285.084
Flash Point 167.8 °C
Transport Information
Appearance
Safety 26-36/37/39
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols Xn
Synonyms 3-Phenyl-4-iodo-5-methylisoxazole;4-Iodo-5-methyl-3-phenylisoxazole;4-Iodo-5-methyl-3-phenyl-1,2-oxazole;
PSA 26.03000
LogP 3.25460

Isoxazole, 4-iodo-5-methyl-3-phenyl- Specification

The Isoxazole, 4-iodo-5-methyl-3-phenyl-, with the CAS registry number 31295-66-6, has the systematic name of 4-iodo-5-methyl-3-phenylisoxazole. It belongs to the following product categories: Halides; Oxazoles, Isoxazoles & Benzoxazoles; Oxazoles, Isoxazoles & Benzoxazoles. And the molecular formula of the chemical is C₁₀H₈INO.

The characteristics of Isoxazole, 4-iodo-5-methyl-3-phenyl- are as followings: (1)ACD/LogP: 2.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.75; (4)ACD/LogD (pH 7.4): 2.75; (5)ACD/BCF (pH 5.5): 72.68; (6)ACD/BCF (pH 7.4): 72.68; (7)ACD/KOC (pH 5.5): 748.2; (8)ACD/KOC (pH 7.4): 748.2; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.03 Å²; (13)Index of Refraction: 1.614; (14)Molar Refractivity: 58.96 cm³; (15)Molar Volume: 169 cm³; (16)Polarizability: 23.37×10^-24cm³; (17)Surface Tension: 46.7 dyne/cm; (18)Density: 1.686 g/cm³; (19)Flash Point: 167.8 °C; (20)Enthalpy of Vaporization: 57.53 kJ/mol; (21)Boiling Point: 353.9 °C at 760 mmHg; (22)Vapour Pressure: 7.09E-05 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Ic2c(onc2c1ccccc1)C
(2)InChI: InChI=1/C10H8INO/c1-7-9(11)10(12-13-7)8-5-3-2-4-6-8/h2-6H,1H3
(3)InChIKey: DDVPBKUHWSZYIP-UHFFFAOYAR

Product Name

4-IODO-5-METHYL-3-PHENYLISOXAZOLE

Isoxazole, 4-iodo-5-methyl-3-phenyl- Specification

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