CAS No.101420-79-5,Benzonitrile,4-iodo-3-nitro- Suppliers

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Basic Information

Molecular Structure:
CAS No.:	101420-79-5
Name:	Benzonitrile,4-iodo-3-nitro-
Article Data:	5

Formula:	C₇H₃IN₂O₂
Molecular Weight:	274.018
Synonyms:	1-Cyano-3-nitro-4-iodobenzene;
Density:	2.07 g/cm³
Melting Point:	132-133 °C(Solv: ethanol (64-17-5))
Boiling Point:	330.7 °C at 760 mmHg
Flash Point:	153.8 °C
Appearance:	White solid
PSA:	69.61000
LogP:	2.59428

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Specification

This chemical is called Benzonitrile, 4-iodo-3-nitro-, and its systematic name is 4-Iod-3-nitrobenzonitril. With the molecular formula of C₇H₃IN₂O₂, its molecular weight is 274.02. The CAS registry number of this chemical is 101420-79-5.

Other characteristics of the Benzonitrile, 4-iodo-3-nitro- can be summarised as followings: (1)ACD/LogP: 1.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.97; (4)ACD/LogD (pH 7.4): 1.97; (5)ACD/BCF (pH 5.5): 18.65; (6)ACD/BCF (pH 7.4): 18.65; (7)ACD/KOC (pH 5.5): 282.65; (8)ACD/KOC (pH 7.4): 282.65; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 69.61 Å²; (13)Index of Refraction: 1.687; (14)Molar Refractivity: 50.27 cm³; (15)Molar Volume: 131.8 cm³; (16)Polarizability: 19.93×10^-24cm³; (17)Surface Tension: 71.8 dyne/cm; (18)Density: 2.07 g/cm³; (19)Flash Point: 153.8 °C; (20)Enthalpy of Vaporization: 57.33 kJ/mol; (21)Boiling Point: 330.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000163 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=N(=O)c1cc(ccc1I)C#N
2.InChI: InChI=1/C7H3IN2O2/c8-6-2-1-5(4-9)3-7(6)10(11)12/h1-3H
3.InChIKey: PZAMZPVQVFOYHP-UHFFFAOYAS