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| CAS No.: | 121-73-3 |
|---|---|
| Name: | 3-Nitrochlorobenzene |
| Article Data: | 134 |
| Molecular Structure: | |
|
|
|
| Formula: | C6H4ClNO2 |
| Molecular Weight: | 157.556 |
| Synonyms: | 1-Chloro-3-nitrobenzene;3-Chloro-1-nitrobenzene;3-Chloronitrobenzene;3-Nitro-1-chlorobenzene;3-Nitrophenyl chloride;NSC 5502;m-Chloronitrobenzene;m-Nitrochlorobenzene; |
| EINECS: | 204-496-1 |
| Density: | 1.534 g/cm3 |
| Melting Point: | 43-47 °C(lit.) |
| Boiling Point: | 236 °C at 760 mmHg |
| Flash Point: | 103.3 °C |
| Solubility: | insoluble in water |
| Appearance: | Moist tan or pale yellow crystalline solid |
| Hazard Symbols: |
 T, Xn, N
|
| Risk Codes: | 22-50/53-23/24/25 |
| Safety: | 22-24/25-60-61-45-38-36/37/39-28A |
| Transport Information: | UN 1578 6.1/PG 2 |
| PSA: | 45.82000 |
| LogP: | 2.77140 |
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3-Chloronitrobenzene
| Conditions | Yield |
|---|---|
| With 1,3-dichloro-5,5-dimethylhydantoin; copper(l) chloride In acetonitrile at 80℃; for 2h; | 98% |
| With N-chloro-succinimide In acetonitrile at 80℃; for 12h; | 97% |
| With 1,3-dichloro-5,5-dimethylhydantoin; sodium methylate In methanol; water; acetonitrile at 60℃; | 43 % Chromat. |
| Conditions | Yield |
|---|---|
| With tetrahydrofuran; tert.-butylnitrite; dimethyl sulfoxide at 30℃; for 1h; Green chemistry; | 96% |
| Conditions | Yield |
|---|---|
| With copper(I) oxide; tetramethlyammonium chloride; L-proline In ethanol at 110℃; for 20h; Inert atmosphere; | 93% |
| With lithium chloride In water; acetic acid Irradiation; | 90% |
| With hydrogenchloride; lithium chloride In water; acetonitrile at 20℃; Product distribution; Mechanism; Irradiation; investigation of nucleophilic aromatic photosubstitution at different H+ and Cl- ion concentration; | 90% |
| Conditions | Yield |
|---|---|
| With 1,9-diperoxynonanedioic acid In acetonitrile at 50℃; for 0.5h; | 92% |
| With 3-chloro-benzenecarboperoxoic acid In 1,2-dichloro-ethane for 10h; Reflux; | 81% |
| With tert.-butylhydroperoxide; potassium iodide In water; acetonitrile at 80℃; for 15h; | 70% |
| Conditions | Yield |
|---|---|
| With tetrahydrofuran; tert.-butylnitrite; dimethyl sulfoxide at 30℃; for 1h; Green chemistry; | 92% |
| Stage #1: 2-Chloro-4-nitroaniline With Nitrogen dioxide In acetonitrile at -20℃; Diazotization; Stage #2: With calcium bis(hypophosphite); Fe2SO4*7H2O In methanol; acetonitrile at 20℃; Dediazonation; | 87% |
| With sulfuric acid; ethyl acetate; sodium nitrite In water at 50 - 55℃; for 0.5h; | 50% |
| Multi-step reaction with 3 steps 1: 98 percent / i-pentyl nitrite; HOAc / 0 - 5 °C 2: 91 percent / aq. NaOH / 0.5 h / 0 - 5 °C 3: 9 percent / aq. HBr / acetonitrile / 0.5 h / 60 °C View Scheme | |
| Multi-step reaction with 3 steps 1: 98 percent / i-pentyl nitrite; HOAc / 0 - 5 °C 2: 91 percent / aq. NaOH / 0.5 h / 0 - 5 °C 3: 2 percent / aq. HI; HBF4 / acetonitrile / 0.5 h / 60 °C View Scheme |
| Conditions | Yield |
|---|---|
| With N-chloro-succinimide; iron(III) chloride for 3h; | 91% |
| With trichloroisocyanuric acid; sulfuric acid at 80℃; for 5h; | 80% |
| With N-chloro-succinimide; boron trifluoride at 100 - 105℃; for 24h; | 69% |
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3-Chloronitrobenzene
| Conditions | Yield |
|---|---|
| With Iron(III) nitrate nonahydrate In toluene at 80℃; for 18h; Inert atmosphere; | 88% |
| With zirconium(IV) oxynitrate hydrate; iodine In toluene at 20℃; for 18h; Inert atmosphere; | 87% |
| With copper(I) oxide; ammonium hydroxide; oxygen; sodium nitrite In water at 25℃; for 36h; | 60% |
| With chloro-trimethyl-silane; silver nitrate In dichloromethane at 20℃; for 72h; | 90 % Spectr. |
- 121-73-3
3-Chloronitrobenzene
| Conditions | Yield |
|---|---|
| With trichloroisocyanuric acid In water; ethyl acetate at 80℃; for 4h; Open flask; | 85% |
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3-Chloronitrobenzene
| Conditions | Yield |
|---|---|
| With copper(l) chloride In acetonitrile at 80℃; for 2h; | 85% |
| Conditions | Yield |
|---|---|
| With nitronium tetrafluoborate; silver carbonate In N,N-dimethyl acetamide at 90℃; for 12h; Inert atmosphere; Schlenk technique; regioselective reaction; | 80% |
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Specification
The 3-Nitrochlorobenzene, with the cas registry number 121-73-3, has its systematic name of 1-chloro-3-nitrobenzene. This is a kind of pale yellow crystalline solid and is insoluble in water. Besides, it is stable chemically but incompatible with strong oxidizing agents, strong acids, strong reducing agents. Its product categories are various, including intermediates of dyes and pigments; benzene derivates; alpha sort; analytical standards; aromaticsvolatiles/ semivolatiles; c; calphabetic; chchemical class; chemical class; chloroanalytical standards; halogenated; nitro compounds; nitrogen compounds; organic building blocks.
The characteristics of this chemical are as follows: (1)ACD/LogP: 2.64; (2)ACD/LogD (pH 5.5): 2.64; (3)ACD/LogD (pH 7.4): 2.64; (4)ACD/BCF (pH 5.5): 59.52; (5)ACD/BCF (pH 7.4): 59.52; (6)ACD/KOC (pH 5.5): 648.54; (7)ACD/KOC (pH 7.4): 648.54; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 45.82; (11)Index of Refraction: 1.58; (12)Molar Refractivity: 37.69 cm3; (13)Molar Volume: 113.2 cm3; (14)Polarizability: 14.94 ×10-24 cm3; (15)Surface Tension: 48.3 dyne/cm; (16)Density: 1.391 g/cm3; (17)Flash Point: 103.3 °C; (18)Enthalpy of Vaporization: 45.36 kJ/mol; (19)Boiling Point: 236 °C at 760 mmHg; (20)Vapour Pressure: 0.0744 mmHg at 25°C; (21)Exact Mass: 156.993056; (22)MonoIsotopic Mass: 156.993056; (23)Topological Polar Surface Area: 45.8; (24)Heavy Atom Count: 10; (25)Complexity: 134.
Production method of 3-Nitrochlorobenzene is as below: 1-bromo-3-nitro-benzene could react to produce 3-Nitrochlorobenzene, with the following condition: reagent: LiCl; solvent: H2O and acetic acid; yield: 90%; other condition: Irradiation.
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Use of 3-Nitrochlorobenzene: 3-Nitrochlorobenzene reacts to produce N-(3-chloro-phenyl)-hydroxylamine, with the following condition: reagent: KBH4, BiCl3; solvent: aq. ethanol; reaction time: 15 min; yield: 83%; other condition: Ambient temperature.
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As to its usage, it is widely applied in many ways. It can be used as raw materials of organic synthesis and dyes' intermediates; It also could be used for the system of inter-chloro-aniline; Then it can be also used in the pharmaceutical industry.
While dealing with this chemical, you should be very cautious. For one thing, being a kind of harmful chemical, it may cause damage to health, and it is toxic if by inhalation, in contact with skin and if swallowed. For another thing, it is dangerous for the environment. It may present an immediate or delayed danger to one or more components of the environment, and it is very toxic to aquatic organisms, which may cause long-term adverse effects in the aquatic environment.
Therefore, you should take the following instructions. Wear suitable protective clothing, gloves and eye/face protection. Then do not breathe dust and avoid contacting with skin and eyes at the same time. If in case of accident or if you feel unwell seek medical advice immediately (show the label where possible); If in case of insufficient ventilation wear suitable respiratory equipment. While using this chemical, you should also be careful. This material and its container must be disposed of as hazardous waste, and avoid releasing to the environment, with refering to special instructions/safety data sheet.
Additionally, the following datas could be converted into the molecular structure:
SMILES:
O=[N+]([O-])c1cc(Cl)ccc1