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4-Iodo-2-nitrotoluene

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Name

4-Iodo-2-nitrotoluene

EINECS 255-279-3
CAS No. 41252-97-5 Density 1.883 g/cm3
PSA 45.82000 LogP 3.03100
Solubility Slightly soluble in water. Melting Point 43-47 ºC
Formula C7H6INO2 Boiling Point 309.5ºC at 760 mmHg
Molecular Weight 263.035 Flash Point 141 ºC
Transport Information N/A Appearance claybank crystallization
Safety 26-36/37/39-22 Risk Codes 36/37/38-20/21/22
Molecular Structure Molecular Structure of 41252-97-5 (4-Iodo-2-nitrotoluene) Hazard Symbols IrritantXi,HarmfulXn
Synonyms

1-Iodo-4-methyl-3-nitrobenzene;3-Iodo-6-methylnitrobenzene;4-Iodo-2-nitrotoluene;

Article Data 26

4-Iodo-2-nitrotoluene Specification

The Benzene,4-iodo-1-methyl-2-nitro-, with the CAS registry number 41252-97-5, is also known as 4-Iodo-2-nitrotoluene. It belongs to the product category of API intermediates. Its EINECS number is 255-279-3. This chemical's molecular formula is C7H6INO2 and formula weight is 263.03. What's more, its IUPAC name is 4-iodo-1-methyl-2-nitrobenzene. 

Physical properties of Benzene,4-iodo-1-methyl-2-nitro- are: (1)ACD/LogP: 3.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.4; (4)ACD/LogD (pH 7.4): 3.4; (5)ACD/BCF (pH 5.5): 225.97; (6)ACD/BCF (pH 7.4): 225.97; (7)ACD/KOC (pH 5.5): 1685.16; (8)ACD/KOC (pH 7.4): 1685.16; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.82 Å2; (13)Index of Refraction: 1.643; (14)Molar Refractivity: 50.53 cm3; (15)Molar Volume: 139.6 cm3; (16)Surface Tension: 52.5 dyne/cm; (17)Density: 1.883 g/cm3; (18)Flash Point: 127.3 °C; (19)Enthalpy of Vaporization: 50.49 kJ/mol; (20)Boiling Point: 286.9 °C at 760 mmHg; (21)Vapour Pressure: 0.00444 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-methyl-2-nitro-benzene at the temperature of 0°C. This reaction will need reagent 2,4,6,8-tetraiodoglycoluril and solvent H2SO4 with the reaction time of 70 min. The yield is about 48%.

Uses of Benzene,4-iodo-1-methyl-2-nitro-: it can be used to produce 3-(4-methyl-3-nitro-phenyl)-1H-indole at the temperature of 40°C. It will need reagent Pd2dba3, K2CO3 and solvent dimethylsulfoxide with the reaction time of 1 hour. The yield is about 69%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. It is harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. You should not breathe dust. When using it, you should wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=C(C=C(C=C1)I)[N+](=O)[O-]
(2)InChI: InChI=1S/C7H6INO2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H3
(3)InChIKey: QLMRDNPXYNJQMQ-UHFFFAOYSA-N

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