3-Nitrobenzamidine hydrochloride

Base Information

• Chemical Name: 3-Nitrobenzamidine hydrochloride
• CAS No.: 56406-50-9
• Molecular Formula: C7H8ClN3O2
• Molecular Weight: 201.612
• Hs Code.: 2925290090
• European Community (EC) Number: 260-159-9
• ChEMBL ID: CHEMBL3350788
• DSSTox Substance ID: DTXSID00971847
• NSC Number: 310196
• Mol file: 56406-50-9.mol

Synonyms:3-Nitrobenzamidine hydrochloride;56406-50-9;3-NITROBENZENE-1-CARBOXIMIDAMIDE HYDROCHLORIDE;m-Nitrobenzamidine hydrochloride;3-nitrobenzenecarboximidamide;hydrochloride;3-nitrobenzamidine HCl;3-Nitrobenzenecarboximidamide hydrochloride;3-Nitrobenzimidamide hydrochloride;SCHEMBL1262882;3-Nitrobenzimidamidehydrochloride;CHEMBL3350788;3-nitro-benzamidine hydrochloride;DTXSID00971847;DKNQVJWYIUJWNC-UHFFFAOYSA-N;AMY16339;MFCD00012844;NSC310196;AKOS008090187;AKOS015889236;3-Nitrobenzamidine hydrochloride, 95%;AB01110;CD-0706;NSC-310196;BP-12505;FT-0640382;EN300-37003;A12645;F1905-7011;Z444349582;3-Nitrobenzene-1-carboximidamide--hydrogen chloride (1/1)

Chemical Property of 3-Nitrobenzamidine hydrochloride

Chemical Property:

• Appearance/Colour: Light yellow microcrystalline powder
• Vapor Pressure: 0.00103mmHg at 25°C
• Melting Point: 245-248 °C(lit.)
• Boiling Point: 301.7°C at 760 mmHg
• Flash Point: 136.3°C
• PSA: 95.69000
• Density: 1.42g/cm3
• LogP: 3.00410
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 201.0305042
• Heavy Atom Count: 13
• Complexity: 199

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-Nitrobenzamidine hydrochloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C(=N)N.Cl
• Uses: 3-Nitrobenzamidine hydrochloride was used as reagent during the synthesis of (Z)-3-benzoylamino-4-dimethylamino-2-oxo-3-butene.

Technology Process of 3-Nitrobenzamidine hydrochloride

There total 3 articles about 3-Nitrobenzamidine hydrochloride 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: 71.0%

→ 3-nitrobenzamidine hydrochloride (56406-50-9)

Guidance literature:

Reference yield: 65.0%

3-nitrobenzenecarboximidic acid ethyl ester monohydrochloride (57508-53-9) → 3-nitrobenzamidine hydrochloride (56406-50-9)

Guidance literature:

With ammonia; In ethanol;

DOI:10.1134/S1070428012020091

Reference yield:

3-nitrobenzonitrile (619-24-9) → 3-nitrobenzamidine hydrochloride (56406-50-9)

Guidance literature:

upstream raw materials:

3-nitrobenzenecarboximidic acid ethyl ester monohydrochloride

3-nitrobenzonitrile

Downstream raw materials:

6-hydroxy-2-(3-nitrophenyl)pyrimidin-4(3H)-one

2-(3-nitro-phenyl)-[1,3,5]triazine

(3-nitrophenyl)chlorodiazirine

Refernces

• 1、 -. "SUBSTITUTED IMIDAZOTRIAZINES". Page/Page column 44-45. . Retrieved 2010/02/06.
• 2、 -. "Novel heterocycles 3". . . Retrieved 2008/06/13.