Cloxyfonac

Base Information

• Chemical Name: Cloxyfonac
• CAS No.: 6386-63-6
• Molecular Formula: C9H9ClO4
• Molecular Weight: 216.621
• European Community (EC) Number: 228-987-5
• UNII: R7GUT47A0M
• DSSTox Substance ID: DTXSID00213294
• Nikkaji Number: J3.088K
• Wikidata: Q27287899
• ChEMBL ID: CHEMBL1479569
• Mol file: 6386-63-6.mol

Synonyms:Cloxyfonac;6386-63-6;Clocxyfonac;2-(4-Chloro-2-(hydroxymethyl)phenoxy)acetic acid;Cloxyfonac [ISO];2-[4-chloro-2-(hydroxymethyl)phenoxy]acetic acid;[4-chloro-2-(hydroxymethyl)phenoxy]acetic acid;RP 7194;(4-Chloro-2-hydroxymethylphenoxy)acetic acid;EINECS 228-987-5;UNII-R7GUT47A0M;BRN 2562257;R7GUT47A0M;(4-Chloro-2-(hydroxymethyl)phenoxy)acetic acid;Acetic acid, [4-chloro-2-(hydroxymethyl)phenoxy]-;ACETIC ACID, (4-CHLORO-2-HYDROXYMETHYLPHENOXY)-;Acetic acid, (4-chloro-2-(hydroxymethyl)phenoxy)-;HCPA;TRYLONE;MCPA TP2;CBKinase1_012399;CBKinase1_024799;MLS000099285;SCHEMBL121636;CHEMBL1479569;DTXSID00213294;HMS2478P22;BCP33324;MFCD01671830;STK513011;AKOS000284357;CS-3313;AS-40134;HY-17527;SMR000073552;Cloxyfonac, PESTANAL(R), analytical standard;AH-487/41799833;BRD-K96893027-001-01-5;Q27287899;(2-(HYDROXYMETHYL)-4-CHLOROPHENOXY)ACETIC ACID;Acetic acid, [(4-chloro-.alpha.-hydroxy-o-tolyl)oxy]-;ACETIC ACID, 2-(4-CHLORO-2-(HYDROXYMETHYL)PHENOXY)-

Chemical Property of Cloxyfonac

Chemical Property:

• Vapor Pressure: 7.89E-07mmHg at 25°C
• Melting Point: 141 °C
• Refractive Index: 1.586
• Boiling Point: 391.4 °C at 760 mmHg
• PKA: 3.07±0.10(Predicted)
• Flash Point: 190.5 °C
• PSA: 66.76000
• Density: 1.44 g/cm³
• LogP: 1.29570
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 216.0189365
• Heavy Atom Count: 14
• Complexity: 197

Purity/Quality:

98%Min ^*data from raw suppliers

Cloxyfonac PESTANAL ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,N
• Hazard Codes: Xn,N
• Statements: 40-50
• Safety Statements: 36/37-61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1Cl)CO)OCC(=O)O

Technology Process of Cloxyfonac

There total 5 articles about Cloxyfonac 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:

methyl (4-chloro-2-formylphenoxy)acetate (24581-96-2) → 2-hydroxymethyl-4-chlorophenyloxyacetic acid (6386-63-6)

Guidance literature:

Multi-step reaction with 2 steps

1: KOH / methanol

2: NaBH₄, aq. NaOH

With potassium hydroxide; sodium hydroxide; sodium tetrahydroborate; In methanol;

DOI:10.1021/jm00303a018

Reference yield:

5-chlorosalicyclaldehyde (635-93-8) → 2-hydroxymethyl-4-chlorophenyloxyacetic acid (6386-63-6)

Guidance literature:

Multi-step reaction with 3 steps

1: (i) NaH, DMF, (ii) /BRN= 506256/

2: KOH / methanol

3: NaBH₄, aq. NaOH

With potassium hydroxide; sodium hydroxide; sodium tetrahydroborate; In methanol;

DOI:10.1021/jm00303a018

Reference yield:

(4-chloro-2-formylphenoxy)acetic acid (14440-47-2) → 2-hydroxymethyl-4-chlorophenyloxyacetic acid (6386-63-6)

Guidance literature:

With sodium hydroxide; sodium tetrahydroborate;

DOI:10.1021/jm00303a018

upstream raw materials:

2-(4-chloro-2-(chloromethyl)phenoxy)acetic acid

(4-chloro-2-formylphenoxy)acetic acid

methyl (4-chloro-2-formylphenoxy)acetate

5-chlorosalicyclaldehyde