5-Chloro-2-methylbenzonitrile

Base Information

• Chemical Name: 5-Chloro-2-methylbenzonitrile
• CAS No.: 50712-70-4
• Molecular Formula: C8H6ClN
• Molecular Weight: 151.595
• Hs Code.: 2926909090
• European Community (EC) Number: 625-875-1
• DSSTox Substance ID: DTXSID90198768
• Nikkaji Number: J2.361.453G
• Wikidata: Q72518034
• Mol file: 50712-70-4.mol

Synonyms:5-Chloro-2-methylbenzonitrile;50712-70-4;2-methyl-5-chlorobenzonitrile;Benzonitrile, 5-chloro-2-methyl-;2-Cyan-4-chlor-toluol;SCHEMBL102792;5-chloro-2-methyl benzonitrile;5-Chloro-2-methyl-benzonitrile;DTXSID90198768;MFCD00045599;5-Chloro-2-methylbenzonitrile, 97%;AKOS015850375;FS-2544;C3339;CS-0153011;FT-0639936;A25858;EN300-125398;Z1255415588

Chemical Property of 5-Chloro-2-methylbenzonitrile

Chemical Property:

• Vapor Pressure: 0.0713mmHg at 25°C
• Melting Point: 43-45 °C
• Refractive Index: 1.553
• Boiling Point: 229 °C at 760 mmHg
• Flash Point: 88.9 °C
• PSA: 23.79000
• Density: 1.19 g/cm³
• LogP: 2.52008
• Storage Temp.: 2-8°C
• Solubility.: soluble in Methanol
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 151.0188769
• Heavy Atom Count: 10
• Complexity: 158

Purity/Quality:

97% ^*data from raw suppliers

5-Chloro-2-methylbenzonitrile >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 20/21/22-36/37/38-36
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)Cl)C#N

Technology Process of 5-Chloro-2-methylbenzonitrile

There total 2 articles about 5-Chloro-2-methylbenzonitrile 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:

5-chloro-2-methyl-benzenamine (95-79-4) → 5-chloro-2-methylbenzonitrile (50712-70-4)

Guidance literature:

Reference yield:

→ 5-chloro-2-methylbenzonitrile (50712-70-4)

Guidance literature:

/BRN= 931691/, NaCN;

DOI:10.1016/S0022-328X(00)84788-9

Reference yield: 95.0%

5-chloro-2-methylbenzonitrile (50712-70-4) + methyl iodide (74-88-4) → 1-(5-chloro-2-methylphenyl)ethan-1-one (58966-35-1)

Guidance literature:

methyl iodide; With iodine; magnesium; In diethyl ether; for 0.5h; Heating / reflux;

5-chloro-2-methylbenzonitrile; In diethyl ether; at 20 ℃; Heating / reflux;

With sulfuric acid; In diethyl ether; water; at 40 ℃; for 1h;

upstream raw materials:

5-chloro-2-methyl-benzenamine

Downstream raw materials:

5-chloro-2-methylbenzoic acid

1-(5-chloro-2-methylphenyl)ethan-1-one

5-chloro-2-<(E)-2-(dimethylamino)vinyl>benzonitrile

2-(bromomethyl)-5-chlorobenzonitrile