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5-Bromo-2-iodobenzonitrile

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Name

5-Bromo-2-iodobenzonitrile

EINECS -0
CAS No. 121554-10-7 Density 2.31 g/cm3
PSA 23.79000 LogP 2.92538
Solubility N/A Melting Point 120-122°C
Formula C7H3BrIN Boiling Point 310.4 °C at 760 mmHg
Molecular Weight 307.916 Flash Point 141.5 °C
Transport Information UN 3439 Appearance N/A
Safety 26-36/37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 121554-10-7 (5-Bromo-2-iodobenzonitrile) Hazard Symbols R20/21/22-36/37/38:;
Synonyms

5-Bromo-2-iodobenzonitrile;Benzonitrile, 5-bromo-2-iodo-;

Article Data 3

5-Bromo-2-iodobenzonitrile Specification

The 5-Bromo-2-iodobenzonitrile, with the CAS registry number 121554-10-7, has the systematic name of 5-bromo-2-iodobenzonitrile. It is a kind of light sensitive, and belongs to the following product categories: Nitrile; Bromine Compounds; Iodine Compounds; Nitriles. And the molecular formula of the chemical is C7H3BrIN.

The characteristics of 5-Bromo-2-iodobenzonitrile are as followings: (1)ACD/LogP: 2.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.9; (4)ACD/LogD (pH 7.4): 2.9; (5)ACD/BCF (pH 5.5): 93.97; (6)ACD/BCF (pH 7.4): 93.97; (7)ACD/KOC (pH 5.5): 899.24; (8)ACD/KOC (pH 7.4): 899.24; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.71; (14)Molar Refractivity: 51.96 cm3; (15)Molar Volume: 132.8 cm3; (16)Polarizability: 20.6×10-24cm3; (17)Surface Tension: 65.5 dyne/cm; (18)Density: 2.31 g/cm3; (19)Flash Point: 141.5 °C; (20)Enthalpy of Vaporization: 55.13 kJ/mol; (21)Boiling Point: 310.4 °C at 760 mmHg; (22)Vapour Pressure: 0.000601 mmHg at 25°C. 

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. 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: Ic1c(C#N)cc(Br)cc1
(2)InChI: InChI=1/C7H3BrIN/c8-6-1-2-7(9)5(3-6)4-10/h1-3H
(3)InChIKey: JIGKPMMZNMQXDL-UHFFFAOYAC

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