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2-IODO-5-NITROANISOLE

2-IODO-5-NITROANISOLE structure

CAS No:
5458-84-4
Formula:
C7H6INO3
Chemical Name:
2-IODO-5-NITROANISOLE
Synonyms:
2-IODO-5-NITROANISOLE;2-IODO-5-NITROANISOLE 97%;4-Iodo-3-methoxynitrobenzene;I-Iodo-2-Methoxy-4-nitrobenzene;1-Iodo-2-methoxy-4-nitrobenzene;2-Iodo-5-nitroanisole【4-Iodo-3-methoxynitrobenzene】;4-Iodo-3-Methoxynitrobenzene[2-Iodo-5-nitroanisole]
Categories:
Organic Chemistry > Coordination Complexes

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2-IODO-5-NITROANISOLE Basic Attributes

Molecular Weight：

279.033

Exact Mass：

278.939240

NSC Number：

24644

DSSTox ID：

DTXSID50282132

HScode：

2909309090

Characteristics

PSA：

XLogP3：

2.4

Density：

1.9±0.1 g/cm3

Melting Point：

128-130ºC

Boiling Point：

341.2°C at 760 mmHg

Flash Point：

160.1±25.1 °C

Refractive Index：

1.629

Storage Conditions：

Refrigerated.

Safety Information

hazard class code：

36/37/38

safety instructions：

26-36/37/39

Precautionary statement(s)：

P261, P264, P270, P272, P280, P301+P312, P302+P352, P321, P330, P333+P313, P363, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (97.44%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P272, P280, P301+P312, P302+P352, P321, P330, P333+P313, P363, and P501|Aggregated GHS information provided by 39 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

2-IODO-5-NITROANISOLE Use and Manufacturing

General procedure: Potassium iodide (5.0 mmol) and sodium nitrite (3.0 mmol) was added at room temperature to a solution of aniline (2.5 mmol) and camphorsulfonic acid (3.0 mmol) in acetic acid (30 ml), and the mixture was stirred for 24 h. The evolution of NHCl (2.0 mL) was added slowly to a cold (0°C) stirred solution of 2-methoxy-4-nitrobenzenamine (343 mg. 2.04 mmol) and NaNO2 (170 mg, 2.46 mmol) in H2O (5.0 mL). After the addition was completed, the solution was stirred for a further 30 min at 0°C. Then a solution of KI (524 mg, 3.16 mmol) in H2O (2.0 mL) was added slowly at 0°C. The whole was stirred at r.t. overnight and quenched with CHCl3. The organic layer was washed with Na2S2O3 aq., water and brine, dried and concentrated. Column chromatography (n-hexane : AcOEt=5 : 1 to 3 : 1) gave the title compound (404 mg, 1.45 mol, 71percent) as a pale yellow solid. 1H-NMR (500 MHz, CDCl3) δ: 7.96 (1H, d, J=8.2 Hz), 7.62 (1H, d, J=2.8 Hz), 7.59 (1H, dd, J=2.8, 8.2 Hz), 3.99 (3H, s).

Computed Properties

Molecular Weight:279.03
XLogP3:2.4
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:278.93924
Monoisotopic Mass:278.93924
Topological Polar Surface Area:55
Heavy Atom Count:12
Complexity:171
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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