Benzal chloride

Base Information

• Chemical Name: Benzal chloride
• CAS No.: 98-87-3
• Deprecated CAS: 37808-21-2
• Molecular Formula: C7H6 Cl2
• Molecular Weight: 161.031
• Hs Code.: 2903999090
• European Community (EC) Number: 249-854-8
• ICSC Number: 0101
• NSC Number: 7915
• UN Number: 1886,2810
• UNII: 222447TR16
• DSSTox Substance ID: DTXSID6025014
• Nikkaji Number: J3.986A
• Wikipedia: Benzal_chloride
• Wikidata: Q419420
• ChEMBL ID: CHEMBL1412576
• Mol file: 98-87-3.mol

Synonyms:benzal chloride

Chemical Property of Benzal chloride

Chemical Property:

• Appearance/Colour: clear oily liquid
• Vapor Pressure: 0.233mmHg at 25°C
• Melting Point: -16 C
• Refractive Index: 1.5490 - 1.5500
• Boiling Point: 205 - 207 C
• Flash Point: 88 C
• PSA: 0.00000
• Density: 1.254
• LogP: 3.16280
• Water Solubility.: Insoluble. <0.1 g/100 mL at 17 C
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 159.9846556
• Heavy Atom Count: 9
• Complexity: 75
• Transport DOT Label: Poison

Purity/Quality:

96% ^*data from raw suppliers

Safty Information:

• Pictogram(s): 6.1 (Packing Group: II) UN NO.
• Hazard Codes: 6.1 (Packing Group: II) UN NO.

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Halogenated Monoaromatics
• Canonical SMILES: C1=CC=C(C=C1)C(Cl)Cl
• Inhalation Risk: A harmful contamination of the air will not or will only very slowly be reached on evaporation of this substance at 20 °C.
• Effects of Short Term Exposure: The substance is severely irritating to the eyes, skin and respiratory tract.
• Effects of Long Term Exposure: This substance is probably carcinogenic to humans.

Technology Process of Benzal chloride

There total 163 articles about Benzal 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: 82.0%

2-(Benzylthio)thiophenol (116089-38-4) → benzylidene dichloride (98-87-3) + benzene-1,2-bis(sulphenyl chloride) (30818-49-6) + 2-Phenyl-benzo-1,3-dithiolium chloride (132719-60-9) + benzyl chloride (100-44-7)

Guidance literature:

With chlorine; In tetrachloromethane; for 24h; Ambient temperature;

Reference yield: 82.0%

1,2-Bis(benzylthio)benzene (132719-59-6) → benzylidene dichloride (98-87-3) + benzene-1,2-bis(sulphenyl chloride) (30818-49-6) + 2-Phenyl-benzo-1,3-dithiolium chloride (132719-60-9) + benzyl chloride (100-44-7)

Guidance literature:

With chlorine; In tetrachloromethane; for 24h; Ambient temperature;

Reference yield: 79.0%

2-(4-Methoxyphenyl)ethanol (702-23-8) + Benzotrichlorid (98-07-7) → benzylidene dichloride (98-87-3) + 1-(2-Chloroethyl)-4-methoxybenzene (18217-00-0)

Guidance literature:

With TOP; phenylsilane; In neat (no solvent); at 100 ℃; for 24h; Inert atmosphere;

DOI:10.1021/acs.joc.9b00741

upstream raw materials:

N-chloro-succinimide

benzyl chloride

ethanol

2,2-dichloro-1-(4-methoxyphenyl)-2-phenylethanone

Downstream raw materials:

2,2'-(phenylmethylene)dithiophene

Algol Yellow-GC

meso-1,2-dichloro-1,2-diphenylethane

benzaldehyde

Refernces

• 1、 Kabalka, George W.,Wu, Zhongzhi,Ju, Yuhong. "A New Reaction of Aryl Aldehydes with Aryl Acetylenes in the Presence of Boron Trihalides". . p. 1491 - 1493. Retrieved 2002.
• 2、 Khadem Moghaddam, Roqayeh,Aghapour, Ghasem. "One-pot, oxidative and selective conversion of benzylic silyl and tetrahydropyranyl ethers to gem-dichlorides using trichloroisocyanuric acid and triphenylphosphine as an efficient and neutral system". . p. 398 - 406. Retrieved 2020/11/19.
• 3、 Longwitz, Lars,Jopp, Stefan,Werner, Thomas. "Organocatalytic Chlorination of Alcohols by P(III)/P(V) Redox Cycling". supporting information. p. 7863 - 7870. Retrieved 2019/06/27.