3-(Hydroxymethyl)benzaldehyde

Base Information

• Chemical Name: 3-(Hydroxymethyl)benzaldehyde
• CAS No.: 52010-98-7
• Molecular Formula: C8H8 O2
• Molecular Weight: 136.15
• Hs Code.: 2912491000
• DSSTox Substance ID: DTXSID80520852
• Nikkaji Number: J1.245.645J
• Wikidata: Q72485032
• Mol file: 52010-98-7.mol

Synonyms:3-(HYDROXYMETHYL)BENZALDEHYDE;52010-98-7;3-(hydroxymethyl)-benzaldehyde;C8H8O2;MFCD06797524;3-hydroxymethylbenzaldehyde;3-formylbenzyl alcohol;3-hydroxymethyl-benzaldehyde;SCHEMBL1405364;DTXSID80520852;CDNQOMJEQKBLBN-UHFFFAOYSA-N;AMY41935;AKOS006229333;SY237876;EN300-107705;N13346

Chemical Property of 3-(Hydroxymethyl)benzaldehyde

Chemical Property:

• Melting Point: 120℃
• Boiling Point: 282℃
• PKA: 14.10±0.10(Predicted)
• Flash Point: 118℃
• PSA: 37.30000
• Density: 1.184
• LogP: 0.99140
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 136.052429494
• Heavy Atom Count: 10
• Complexity: 112

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-(Hydroxymethyl)benzaldehyde

There total 15 articles about 3-(Hydroxymethyl)benzaldehyde 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: 95.5%

potassium (acetoxymethyl)trifluoroborate + m-Chlorobenzaldehyde (587-04-2) → 3-(hydroxymethyl)benzaldehyde (52010-98-7)

Guidance literature:

With sodium carbonate; bis(dibenzylideneacetone)-palladium⁽⁰⁾; ruphos; In 1,4-dioxane; water; for 24h; Inert atmosphere; Reflux;

DOI:10.1021/ol300149b

Reference yield: 95.0%

Isophthalaldehyde (626-19-7) → 3-(hydroxymethyl)benzaldehyde (52010-98-7)

Guidance literature:

With sodium tetrahydroborate; In tetrahydrofuran; ethanol; water; at -15 ℃; for 6.5h;

DOI:10.1039/c6ob01704e

Reference yield: 93.0%

1,3-dimethanol benzene (626-18-6) → Isophthalaldehyde (626-19-7) + 3-(hydroxymethyl)benzaldehyde (52010-98-7)

Guidance literature:

With oxygen; potassium carbonate; palladium diacetate; In N,N-dimethyl acetamide; at 100 ℃; for 12h; under 760.051 Torr;

DOI:10.1139/V08-075

upstream raw materials:

Isophthalaldehyde

1,3-dimethanol benzene

carbon monoxide

3-iodobenzylalcohol

Downstream raw materials:

4-methoxy-N-(3-(((2-methoxyethoxy)methoxy)methyl)benzylidene)aniline

(3R,4S)-3-acetoxy-4-(3-hydroxymethyl)phenyl-azetidin-2-one

(3R,4S)-3-triethylsilyloxy-4-(3-triethylsilyloxymethyl)phenylazetidin-2-one

(3R,4S)-1-(tert-butoxycarbonyl)-3-triethylsilyloxy-4-(3-triethylsilyloxymethyl)phenylazetidin-2-one

Refernces

• 1、 -. "Acylhydrazone neuraminidase inhibitor as well as preparation method and application thereof". Paragraph 0027-0030. . Retrieved 2020/06/20.
• 2、 -. "Amide derivative containing benzoheterocycle structure, and composition and application thereof". Paragraph 0140-0144. . Retrieved 2020/06/17.