3-Nitrobenzonitrile

Base Information

• Chemical Name: 3-Nitrobenzonitrile
• CAS No.: 619-24-9
• Molecular Formula: C7H4 N2 O2
• Molecular Weight: 148.121
• Hs Code.: 2926.90
• European Community (EC) Number: 210-587-7
• NSC Number: 5382
• DSSTox Substance ID: DTXSID5060697
• Nikkaji Number: J55.471E
• Wikidata: Q63399425
• ChEMBL ID: CHEMBL57012
• Mol file: 619-24-9.mol

Synonyms:3-cyanonitrobenzene;3-nitrobenzonitrile;m-cyanonitrobenzene;m-nitrobenzonitrile

Chemical Property of 3-Nitrobenzonitrile

Chemical Property:

• Appearance/Colour: Yellowish spicula
• Vapor Pressure: 0.014mmHg at 25°C
• Melting Point: 115-119 °C
• Refractive Index: 1.579
• Boiling Point: 258.1 °C at 760 mmHg
• Flash Point: 109.9°C
• PSA: 69.61000
• Density: 1.31 g/cm³
• LogP: 1.98968
• Storage Temp.: Store below +30°C.
• Solubility.: very soluble in Ether
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 148.027277375
• Heavy Atom Count: 11
• Complexity: 200

Purity/Quality:

99% ^*data from raw suppliers

3-Nitrobenzonitrile ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn,T,Xi
• Statements: 20/22-20/21/22-23/24/25
• Safety Statements: 22-24/25-36/37-45-36/37/39-26

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Nitrogen Compounds -> Nitriles
• Canonical SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C#N
• Uses: 3-Nitrobenzonitrile is a compound useful in organic synthesis. 3-Nitrobenzonitrile (cas# 619-24-9) is a compound useful in organic synthesis.

Technology Process of 3-Nitrobenzonitrile

There total 160 articles about 3-Nitrobenzonitrile 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-nitrobenzaldoxime (3431-62-7,20747-39-1) → 3-nitrobenzonitrile (619-24-9)

Guidance literature:

With dmap; thionyl chloride; In dichloromethane; for 0.5h; Ambient temperature;

DOI:10.1055/s-1983-30387

Reference yield: 99.0%

3-nitro-benzaldehyde (99-61-6) → 3-nitrobenzonitrile (619-24-9)

Guidance literature:

With ammonia; iodine; In water; acetonitrile; at 20 ℃; for 0.666667h;

Reference yield: 97.0%

potassium hexacyanoferrate(II) + m-iodonitrobenzene (645-00-1) → 3-nitrobenzonitrile (619-24-9)

Guidance literature:

With sodium carbonate; In N,N-dimethyl-formamide; at 120 ℃; for 4h; Green chemistry;

DOI:10.1016/j.inoche.2020.108117

upstream raw materials:

pyridine

3-nitro-benzaldehyde-(O-benzoyl oxime )

pyridine hydrochloride

3-nitro-benzaldehyde-((Z)-O-acetyl oxime )

Downstream raw materials:

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

3-nitro-benzimidic acid methyl ester; hydrochloride

methyl 3-nitrobenzoate

ethyl 3-nitrobenzoate