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96-99-1,MFCD00007079
Catalog No.:AA003L2E

96-99-1 | 4-chloro-3-nitrobenzoic acid

Pack Size
Purity
Availability
Price(USD)
Quantity
  
25g
98+%
in stock  
$16.00   $11.00
- +
100g
98+%
in stock  
$31.00   $22.00
- +
500g
98+%
in stock  
$39.00   $28.00
- +
  • Technical Information
  • Properties
  • Upstream Synthesis Route
  • Downstream Synthesis Route
  • Literature
  • Request for Quotation
  • Download SDS
  • Technical Information
  • Properties
  • Upstream Synthesis Route
  • Downstream Synthesis Route
  • Literature
Technical Information
Catalog Number:
AA003L2E
Chemical Name:
4-chloro-3-nitrobenzoic acid
CAS Number:
96-99-1
Molecular Formula:
C7H4ClNO4
Molecular Weight:
201.5640
MDL Number:
MFCD00007079
SMILES:
[O-][N+](=O)c1cc(ccc1Cl)C(=O)O
NSC Number:
8440
Properties
Properties
 
BP:
371.6 °C at 760 mmHg  
Form:
Solid  
MP:
180-183 °C(lit.)  
Refractive Index:
1.6280 (estimate)  
Storage:
Keep in dry area;Room Temperature;  

Computed Properties
 
Complexity:
227  
Covalently-Bonded Unit Count:
1  
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Rotatable Bond Count:
1  
XLogP3:
1.8  

Upstream Synthesis Route

[1]Patent:WO2013/97773,2013,A1,

[1]Patent:US2004/38998,2004,A1,

[1]Patent:WO2003/87098,2003,A1,.Locationinpatent:Page/Pagecolumn67

[1]AngewandteChemie-InternationalEdition,2006,vol.45,#47,p.7942-7948

[2]AdvancedSynthesisandCatalysis,2016,vol.358,#2,p.178-182

[3]Patent:WO2016/30443,2016,A1,.Locationinpatent:Page/Pagecolumn97

[1]JournalofMedicinalChemistry,2009,vol.52,#21,p.6757-6767

Downstream Synthesis Route

[1]Zhou,Qifan;Du,Fangyu;Chen,Yuanguang;Fu,Yang;Chen,Guoliang[TetrahedronLetters,2019,vol.60,#29,p.1938-1941]

[2]Chen,Guoliang;Chen,Yuanguang;Du,Fangyu;Fu,Yang;Wu,Ying;Zhou,Qifan[Synlett,2019,vol.30,#19,p.2161-2168]

[3]LeFevre;Turner[JournaloftheChemicalSociety,1927,p.1117]

[1]JournalfurpraktischeChemie(Leipzig1954),1888,vol.<2>37,p.197

[2]JournaloftheChemicalSociety,1934,p.1672,1676

[1]Patent:US2647050,1949,

[1]JustusLiebigsAnnalenderChemie,1868,vol.147,p.258

[2]JournaloftheIndianChemicalSociety,1959,vol.36,p.99,101

[3]AdvancedSynthesisandCatalysis,2011,vol.353,p.1306-1316

[4]AppliedCatalysisA:General,2017,vol.537,p.50-58

[1]ZhurnalObshcheiKhimii,1936,vol.6,p.1043,1055    ChemischesZentralblatt,1937,vol.108,p.2595

Literature

Title: Elastic and bendable caffeine cocrystals: implications for the design of flexible organic materials.

Journal: Angewandte Chemie (International ed. in English) 20121008

Title: Hydrogen-bonded structures of the isomeric compounds of phthalazine with 3-chloro-2-nitrobenzoic acid, 4-chloro-2-nitrobenzoic acid and 4-chloro-3-nitrobenzoic acid.

Journal: Acta crystallographica. Section C, Crystal structure communications 20111101

Title: (4-Chloro-3-nitro-benzoato)triphenyl-tin(IV).

Journal: Acta crystallographica. Section E, Structure reports online 20110901

Title: 2,2,6,6-Tetra-methyl-4-oxopiperidin-1-ium 4-chloro-3-nitro-benzoate.

Journal: Acta crystallographica. Section E, Structure reports online 20110801

Title: Finding of the low molecular weight inhibitors of resuscitation promoting factor enzymatic and resuscitation activity.

Journal: PloS one 20090101

Title: 4-Chloro-3-nitro-benzamide.

Journal: Acta crystallographica. Section E, Structure reports online 20090101

Title: Ethyl 4-chloro-3-nitro-benzoate.

Journal: Acta crystallographica. Section E, Structure reports online 20080201

Title: Preparation and antibacterial activity of copper and cobalt complexes of 4-chloro-3-nitrobenzoate with a nitrogen donor ligand.

Journal: Chemical & pharmaceutical bulletin 20070301

Title: A three-dimensional framework of pi-stacked hydrogen-bonded chains in benzyl 4-chloro-3-nitrobenzoate, and chains of hydrogen-bonded rings in benzyl 4-nitrobenzoate, redetermined at 120 K.

Journal: Acta crystallographica. Section C, Crystal structure communications 20060501

Title: Morpholinium 2-chloro-4-nitrobenzoate, 2-chloro-5-nitrobenzoate and 4-chloro-3-nitrobenzoate.

Journal: Acta crystallographica. Section C, Crystal structure communications 20011201

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SDS
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