2,3-Dimethylbenzoyl chloride

Base Information

• Chemical Name: 2,3-Dimethylbenzoyl chloride
• CAS No.: 21900-46-9
• Molecular Formula: C9H9ClO
• Molecular Weight: 168.623
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID701347600
• Wikidata: Q106892301
• Mol file: 21900-46-9.mol

Synonyms:2,3-dimethylbenzoyl chloride;21900-46-9;2,3-DIMETHYLBENZENE-1-CARBONYL CHLORIDE;Benzoyl chloride, dimethyl-;2,3-DiMethyl-Benzoyl Chloride;xylic acid chloride;2,3-dimethylbenzoylchloride;SCHEMBL93223;2,3 dimethylbenzoyl chloride;WFNKMVDATNLZBX-UHFFFAOYSA-N;DTXSID701347600;MFCD00045217;AKOS009158297;2,3-dimethyl-1-benzenecarbonyl chloride;2,3-Dimethylbenzoyl chloride, AldrichCPR;PS-10786;FT-0609707;A815745

Chemical Property of 2,3-Dimethylbenzoyl chloride

Chemical Property:

• Vapor Pressure: 0.0285mmHg at 25°C
• Melting Point: 2°C
• Refractive Index: 1.534
• Boiling Point: 122-124 °C
• Flash Point: 105.5 °C
• PSA: 17.07000
• Density: 1.136 g/cm³
• LogP: 2.68240
• Sensitive.: Moisture Sensitive
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 168.0341926
• Heavy Atom Count: 11
• Complexity: 156

Purity/Quality:

97% ^*data from raw suppliers

2,3-DimethylbenzoylChloride ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=CC=C1)C(=O)Cl)C

Technology Process of 2,3-Dimethylbenzoyl chloride

There total 6 articles about 2,3-Dimethylbenzoyl 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%

2,3-dimethylbenzoic acid (603-79-2) → 2,3-dimethylbenzoyl chloride (21900-46-9)

Guidance literature:

With thionyl chloride; for 8h; Inert atmosphere; Reflux;

DOI:10.1016/j.ejmech.2011.12.031

Reference yield:

2,3-Dimethylaniline (87-59-2) → 2,3-dimethylbenzoyl chloride (21900-46-9)

Guidance literature:

Multi-step reaction with 4 steps

1.1: NaNO₂; aq. HCl

1.2: copper(I) cyanide / H₂O / 0.33 h / 20 °C

2.1: 70 percent H₂SO₄ / 70 °C

3.1: sodium peroxide / H₂O / 1 h / 20 °C

4.1: SOCl₂ / 12 h / Heating

With hydrogenchloride; thionyl chloride; sodium peroxide; sulfuric acid; sodium nitrite; In water; 1.1: Diazotization / 1.2: Substitution / 2.1: Oxidation / 3.1: Oxidation / 4.1: Chlorination;

DOI:10.1002/ps.2780410210

Reference yield:

2,3-dimethylbenzonitrile (5724-56-1) → 2,3-dimethylbenzoyl chloride (21900-46-9)

Guidance literature:

Multi-step reaction with 3 steps

1: 70 percent H₂SO₄ / 70 °C

2: sodium peroxide / H₂O / 1 h / 20 °C

3: SOCl₂ / 12 h / Heating

With thionyl chloride; sodium peroxide; sulfuric acid; In water; 1: Oxidation / 2: Oxidation / 3: Chlorination;

DOI:10.1002/ps.2780410210

upstream raw materials:

2,3-dimethylbenzoic acid

2,3-dimethylbenzonitrile

2,3-dimethylbenzamide

2,3-Dimethylaniline

Downstream raw materials:

2,3-dimethyl-benzoic acid-(2-diethylamino-ethylamide)

1-N,N-Dimethylsulfamoyl-2-(tert-butyldimethylsilyl)-5-(2,3-dimethylbenzoyl)imidazole

1-(2,3-dimethylphenyl)-3-trimethylsilyl-2-propyn-1-one

4-methyl-3H-isobenzofuran-1-one