3-Nitrobenzyl chloride

Base Information

• Chemical Name: 3-Nitrobenzyl chloride
• CAS No.: 619-23-8
• Molecular Formula: C7H6ClNO2
• Molecular Weight: 171.583
• Hs Code.: 29049090
• European Community (EC) Number: 210-586-1
• NSC Number: 9802
• UN Number: 3261
• UNII: OJL133898O
• DSSTox Substance ID: DTXSID4025743
• Nikkaji Number: J7.042D
• Wikidata: Q27285693
• ChEMBL ID: CHEMBL1344952
• Mol file: 619-23-8.mol

Synonyms:3-Nitrobenzyl chloride;619-23-8;1-(Chloromethyl)-3-nitrobenzene;m-Nitrobenzyl chloride;alpha-Chloro-3-nitrotoluene;Benzene, 1-(chloromethyl)-3-nitro-;3-nitrobenzylchloride;Toluene, alpha-chloro-m-nitro-;Toluene, .alpha.-chloro-m-nitro-;.alpha.-Chloro-m-nitrotoluene;CCRIS 2324;Toluene, alpha-chloro-3-nitro-;HSDB 2680;a-Chloro-m-nitrotoluene;ALPHA-CHLORO-M-NITROTOLUENE;NSC 9802;EINECS 210-586-1;1-chloromethyl-3-nitrobenzene;UNII-OJL133898O;DTXSID4025743;OJL133898O;NSC-9802;1-(chloromethyl)-3-nitro-benzene;MFCD00007272;3-nitro-benzylchloride;m-nitro-benzyl chloride;3-chloromethylnitrobenzene;MLS002454418;SCHEMBL356063;3-Nitrobenzyl chloride, 97%;1-chloromethyl-3-nitro-benzene;DTXCID305743;CHEMBL1344952;NSC9802;HMS3039P03;1-(Chloromethyl)-3-nitrobenzene #;Tox21_200837;STL183091;.ALPHA.-CHLORO-3-NITROTOLUENE;AKOS000294856;AKOS015889299;LS-1475;NCGC00091710-01;NCGC00091710-02;NCGC00091710-03;NCGC00258391-01;AS-44222;CAS-619-23-8;SMR001372012;AM20040874;FT-0616245;.ALPHA.-CHLORO-M-NITROTOLUENE [HSDB];EN300-18209;A24710;AC-907/25014163;Q27285693;F2190-0272;1-(chloromethyl)-3-nitro-benzen;alpha-chloro-3-nitro-toluen;alpha-chloro-m-nitro-toluen;Benzene,1-(chloromethyl)-3-nitro-

Chemical Property of 3-Nitrobenzyl chloride

Chemical Property:

• Appearance/Colour: yellow to brown crystalline solid
• Melting Point: 43-47 °C(lit.)
• Refractive Index: 1.5577 (estimate)
• Boiling Point: 230.5 °C at 760 mmHg
• Flash Point: 128.7 °C
• PSA: 45.82000
• Density: 1.33 g/cm³
• LogP: 2.85680
• Solubility.: soluble in Methanol
• Water Solubility.: <0.1 g/100 mL at 22℃
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 171.0087061
• Heavy Atom Count: 11
• Complexity: 146
• Transport DOT Label: Corrosive

Purity/Quality:

99% ^*data from raw suppliers

3-Nitrobenzyl Chloride >99.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 34-36
• Safety Statements: 26-36/37/39-45-27

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Nitrogen Compounds -> Nitros, Aromatic
• Canonical SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])CCl
• Uses: 3-Nitrobenzyl chloride was used in the synthesis of 8-chloropurine.

Technology Process of 3-Nitrobenzyl chloride

There total 26 articles about 3-Nitrobenzyl chloride which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

3-Nitrobenzyl alcohol (619-25-0) → 3-Nitrobenzyl chloride (619-23-8)

Guidance literature:

With 1,3,5-trichloro-2,4,6-triazine; dimethyl sulfoxide; at 20 ℃; for 0.25h; chemoselective reaction;

DOI:10.1055/s-0028-1083243

Reference yield: 40.0%

1-methyl-3-nitrobenzene (99-08-1) → 3-Nitrobenzyl chloride (619-23-8)

Guidance literature:

With hydrogenchloride; fluorosulphonic acid; lead dioxide; 1.) -20 deg C, 6 h, 2.) -50 deg C to -40 deg C;

Reference yield: 30.0%

2-(2-tert-butyldimethylsiloxyethyl)-3,4-dihydro-7-methoxy-3-oxo-2H-1,4-benzoxazine (191097-26-4) → 3,4-Dihydro-2-(2-hydroxyethyl)-7-methoxy-4-(3-nitrobenzyl)-3-oxo-2H-1,4-benzoxazine (191096-89-6) + 3-Nitrobenzyl chloride (619-23-8)

Guidance literature:

upstream raw materials:

1-methyl-3-nitrobenzene

3-Nitrobenzyl alcohol

benzyl chloride

chloromethyl methyl ether

Downstream raw materials:

1-(3-nitro-benzyl)-quinolinium; chloride

5-(2-hydroxy-ethyl)-4-methyl-3-(3-nitro-benzyl)-thiazolium; chloride

N-(3-nitrophenylmethyl)dimethylamine

2-((3-nitrobenzyl)amino)ethanol

Refernces

• 1、 Wales, Steven M.,Rivinoja, Daniel J.,Gardiner, Michael G.,Bird, Melissa J.,Meyer, Adam G.,Ryan, John H.,Hyland, Christopher J. T.. "Benzoazepine-Fused Isoindolines via Intramolecular (3 + 2)-Cycloadditions of Azomethine Ylides with Dinitroarenes". supporting information. p. 4703 - 4708. Retrieved 2019/06/27.
• 2、 -. "NOVEL COMPOUND, ORGANIC CATION TRANSPORTER 3 DETECTION AGENT, AND ORGANIC CATION TRANSPORTER 3 ACTIVITY INHIBITOR". Paragraph 0730-0731; 0733. . Retrieved 2016/08/17.