Benzene,1-(iodomethyl)-3-nitro- supplier

Name
alpha-iodo-m-nitrotoluene
EINECS 223-556-8
CAS No. 3958-56-3
Article Data22
CAS DataBase
Density 1.928 g/cm³
Solubility
Melting Point
Formula C₇H₆INO₂
Boiling Point 324.3 °C at 760 mmHg
Molecular Weight 263.035
Flash Point 149.9 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms α-Iodo-m-nitrotoluene;3-Nitrobenzyl iodide;
PSA 45.82000
LogP 3.05300

Benzene,1-(iodomethyl)-3-nitro- Specification

The Benzene,1-(iodomethyl)-3-nitro-, with the CAS registry number 3958-56-3, is also known as 3-Nitrobenzyl iodide. Its EINECS number is 223-556-8. This chemical's molecular formula is C₇H₆INO₂ and molecular weight is 263.03. What's more, its systematic name is 1-(iodomethyl)-3-nitrobenzene.

Physical properties of Benzene,1-(iodomethyl)-3-nitro- are: (1)ACD/LogP: 2.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.88; (4)ACD/LogD (pH 7.4): 2.88; (5)ACD/BCF (pH 5.5): 91.66; (6)ACD/BCF (pH 7.4): 91.66; (7)ACD/KOC (pH 5.5): 883.33; (8)ACD/KOC (pH 7.4): 883.33; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 45.82 Å²; (13)Index of Refraction: 1.665; (14)Molar Refractivity: 50.68 cm³; (15)Molar Volume: 136.4 cm³; (16)Polarizability: 20.09×10^-24cm³; (17)Surface Tension: 56.2 dyne/cm; (18)Density: 1.928 g/cm³; (19)Flash Point: 149.9 °C; (20)Enthalpy of Vaporization: 54.38 kJ/mol; (21)Boiling Point: 324.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00047 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: ICc1cccc([N+]([O-])=O)c1
(2)Std. InChI: InChI=1S/C7H6INO2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5H2
(3)Std. InChIKey: VMRVVTVWRDVDAM-UHFFFAOYSA-N

Product Name

alpha-iodo-m-nitrotoluene

Benzene,1-(iodomethyl)-3-nitro- Specification

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