2-Chloro-alpha-(nitromethyl)benzyl alcohol

Base Information

• Chemical Name: 2-Chloro-alpha-(nitromethyl)benzyl alcohol
• CAS No.: 85536-83-0
• Molecular Formula: C8H8ClNO3
• Molecular Weight: 201.609
• European Community (EC) Number: 287-570-6
• NSC Number: 3940
• DSSTox Substance ID: DTXSID401277612
• Nikkaji Number: J310.609H
• Mol file: 85536-83-0.mol

Synonyms:2-Chloro-alpha-(nitromethyl)benzyl alcohol;85536-83-0;EINECS 287-570-6;1-(2-chlorophenyl)-2-nitroethanol;NSC3940;DTXSID401277612;NSC 3940;NSC-3940;2-Chloro-alpha-(nitromethyl)benzenemethanol

Chemical Property of 2-Chloro-alpha-(nitromethyl)benzyl alcohol

Chemical Property:

• Vapor Pressure: 2.26E-05mmHg at 25°C
• Boiling Point: 345.9°Cat760mmHg
• Flash Point: 163°C
• PSA: 66.05000
• Density: 1.388g/cm³
• LogP: 2.17330
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 201.0192708
• Heavy Atom Count: 13
• Complexity: 183

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Chloro-alpha-(nitromethyl)benzyl alcohol

There total 4 articles about 2-Chloro-alpha-(nitromethyl)benzyl alcohol 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: 97.4%

nitromethane (75-52-5) + 2-chloro-benzaldehyde (89-98-5) → 1-(2-chloro-phenyl)-2-nitro-ethanol (85536-83-0)

Guidance literature:

With acrylic acid methyl ester; triphenylphosphine; In ethanol; at 20 ℃; for 1.5h;

DOI:10.1016/j.tetlet.2008.08.092

Reference yield: 26.0%

nitromethane (75-52-5) + 3-phenylprop-2-ynyl acetate (37559-18-5) + 2-chloro-benzaldehyde (89-98-5) → (E)-2-benzoyl-3-(2-chlorophenyl)allyl acetate + (Z)-2-benzoyl-3-(2-chlorophenyl)allyl acetate + 1-(2-chloro-phenyl)-2-nitro-ethanol (85536-83-0)

Guidance literature:

With boron trifluoride diethyl etherate; at 20 ℃;

DOI:10.1016/j.ejmech.2013.10.041

Reference yield: 10.1%

nitromethane (75-52-5) + 2-chloro-benzaldehyde (89-98-5) → 1-chloro-2-[(E)-2-nitrovinyl]benzene (22568-07-6) + 1-(2-chloro-phenyl)-2-nitro-ethanol (85536-83-0)

Guidance literature:

With CaO modified benzyl bromide; at 102 ℃; for 5h;

DOI:10.1007/s11164-012-0875-4

upstream raw materials:

nitromethane

2-chloro-benzaldehyde

3-phenylprop-2-ynyl acetate

Downstream raw materials:

1-chloro-2-[(E)-2-nitrovinyl]benzene

2,4,6-triamino-5-[2-nitro-1-(2-chlorophenyl)ethyl]pyrimidine

2,6-diamino-5-[2-nitro-1-(2-chlorophenyl)ethyl]-3H-pyrimidin-4-one

(+/-)-2-amino-1-(2-chlorophenyl)ethanol

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