CID 15212007

Base Information

• Chemical Name: CID 15212007
• CAS No.: 18515-15-6
• Molecular Formula: C9H10ClNO2
• Molecular Weight: 199.63400
• DSSTox Substance ID: DTXSID201255551
• Mol file: 18515-15-6.mol

Synonyms:18515-15-6;DTXSID201255551;5-(Chloromethyl)-1,3-dimethyl-2-nitrobenzene

Chemical Property of CID 15212007

Chemical Property:

• Melting Point: 35 - 36 °C
• PSA: 45.82000
• LogP: 3.47360
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 199.0400063
• Heavy Atom Count: 13
• Complexity: 181

Purity/Quality:

95% ^*data from raw suppliers

3,5-Dimethyl-4-nitrobenzylchloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1[N+](=O)[O-])C)CCl

Technology Process of CID 15212007

There total 5 articles about CID 15212007 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: 30.0%

nitromesitylene (603-71-4,34505-32-3,82795-90-2) → 3,5-Dimethyl-4-nitro-benzylchlorid (18515-15-6) + 2,2',4,4',6,6'-Hexamethyl-3,3'-dinitrobiphenyl (4164-40-3) + 1-Chloromethyl-3,5-dimethyl-2-nitro-benzene

Guidance literature:

With hydrogenchloride; fluorosulphonic acid; lead dioxide; Yield given. Title compound not separated from byproducts; 1.) -75 deg C, 4 h, 2.) -50 deg C to -40 deg C;

Reference yield:

(3,5-dimethyl-4-nitrophenyl)methanol (18515-22-5) → 3,5-Dimethyl-4-nitro-benzylchlorid (18515-15-6)

Guidance literature:

With phosphorus pentachloride; In chloroform;

DOI:10.1039/j29670001154

Reference yield:

nitromesitylene (603-71-4,34505-32-3,82795-90-2) → 3,5-Dimethyl-4-nitro-benzylchlorid (18515-15-6)

Guidance literature:

Multi-step reaction with 4 steps

1: CrO₃, H₂SO₄ / acetic acid

2: H₂SO₄ / aq. ethanol

3: Al(OiPr)3 / propan-2-ol

4: PCl₅ / CHCl₃

With chromium(VI) oxide; phosphorus pentachloride; sulfuric acid; aluminum isopropoxide; In ethanol; chloroform; acetic acid; isopropyl alcohol;

DOI:10.1039/j29670001154

upstream raw materials:

(3,5-dimethyl-4-nitrophenyl)methanol

nitromesitylene

4-Nitro-32,5-dimethyl-1-(diacetoxymethyl)-benzol

3,5-dimethyl-4-nitrobenzaldehyde

Downstream raw materials:

α-<3,5-Dimethyl-4-nitro-benzylthio>-essigsaeure

Bis-<3,5-dimethyl-4-nitro-benzyl>-ether

<3,5-Dimethyl-4-nitro-benzyl>-<4-nitro-benzyl>-ether

Refernces