CAS No.113305-56-9,4-IODO-3-NITROPHENOL, 97% Suppliers

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Basic Information

Molecular Structure:
CAS No.:	113305-56-9
Name:	4-IODO-3-NITROPHENOL, 97%
Article Data:	8

Formula:	C₆H₄INO₃
Molecular Weight:	265.007
Synonyms:	4-Iodo-3-nitrophenol;
Density:	2.176 g/cm³
Melting Point:	153-159 °C
Boiling Point:	345.6 °C at 760 mmHg
Flash Point:	162.8 °C
PSA:	66.05000
LogP:	2.42820

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Specification

The Phenol, 4-iodo-3-nitro-, with its CAS registry number 113305-56-9, has the IUPAC name of 4-iodo-3-nitrophenol. And it has the molecular formula of C₆H₄INO₃ and the molecular weight of 265.01. This is a kind of dark yellow to yellow-brown crystalline powder.

The characteristics of Phenol, 4-iodo-3-nitro- are as follows: (1)ACD/LogP: 3.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.13; (4)ACD/LogD (pH 7.4): 2.93; (5)ACD/BCF (pH 5.5): 141.75; (6)ACD/BCF (pH 7.4): 87.81; (7)ACD/KOC (pH 5.5): 1204.18; (8)ACD/KOC (pH 7.4): 745.94; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 55.05; (13)Index of Refraction: 1.71; (14)Molar Refractivity: 47.58 cm³; (15)Molar Volume: 121.7 cm³; (16)Polarizability: 18.86×10^-24cm³; (17)Surface Tension: 70.9 dyne/cm; (18)Density: 2.176 g/cm³; (19)Flash Point: 162.8 °C; (20)Enthalpy of Vaporization: 61.3 kJ/mol; (21)Boiling Point: 345.6 °C at 760 mmHg; (22)Vapour Pressure: 3.05E-05 mmHg at 25°C; (23)Exact Mass: 264.923586; (24)MonoIsotopic Mass: 264.923586; (25)Topological Polar Surface Area: 66; (26)Heavy Atom Count: 11; (27)Complexity: 158; (28)Covalently-Bonded Unit Count: 1; (29)Feature 3D Acceptor Count: 2; (30)Feature 3D Donor Count: 1; (31)Feature 3D Anion Count: 1; (32)Feature 3D Hydrophobe Count: 1; (33)Feature 3D Ring Count: 1.

Use of this chemical: Bromomethyl-benzene could react with phenol, 4-iodo-3-nitro- to produce C₁₃H₁₀INO₃. This reaction happen in the reagent of K₂CO₃ and the solvent of acetone.

What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: C1=CC(=C(C=C1O)[N+](=O)[O-])I
(2)InChI: InChI=1S/C6H4INO3/c7-5-2-1-4(9)3-6(5)8(10)11/h1-3,9H
(3)InChIKey: QCKXOEOOXJUACP-UHFFFAOYSA-N