4-Hydroxybenzaldehyde-13C

Base Information

• Chemical Name: 4-Hydroxybenzaldehyde-13C
• CAS No.: 152404-52-9
• Molecular Formula: C₇H₆O₂
• Molecular Weight: 123.112
• European Community (EC) Number: 689-486-9
• DSSTox Substance ID: DTXSID80583841
• Wikidata: Q82475443
• Mol file: 152404-52-9.mol

Synonyms:4-Hydroxybenzaldehyde-13C;152404-52-9;p-Hydroxybenzaldehyde-13C;4-Hydroxybenzaldehyde-1-13C;4-HYDROXYBENZALDEHYDE-CARBONYL-13C;4-Hydroxybenzaldehyde-+/--13C;DTXSID80583841;HY-Y0313S1;4-Hydroxy-Benzaldehyde-formyl-13C;CGA40452;4-Hydroxy(formyl-~13~C)benzaldehyde;CS-0226378;4-Hydroxybenzaldehyde-1-13C, 99 atom % 13C;J-008918

Chemical Property of 4-Hydroxybenzaldehyde-13C

Chemical Property:

• Melting Point: 117-119 °C(lit.)
• Refractive Index: 1.618
• PSA: 37.30000
• Density: 1.226g/cm³
• LogP: 1.20470
• Storage Temp.: -20°C Freezer
• Solubility.: Chloroform (Slightly), DMSO (Slightly), Ethyl Acetate (Slightly)
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 123.040134265
• Heavy Atom Count: 9
• Complexity: 93.1

Purity/Quality:

97% ^*data from raw suppliers

4-Hydroxybenzaldehyde-13C ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C=O)O
• Isomeric SMILES: C1=CC(=CC=C1[13CH]=O)O
• Uses: 4-Hydroxybenzaldehyde-13C (cas# 152404-52-9) is a compound useful in organic synthesis.

Technology Process of 4-Hydroxybenzaldehyde-13C

There total 8 articles about 4-Hydroxybenzaldehyde-13C 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: 58.0%

α-[13C]-4-methoxybenzaldehyde (95537-93-2) → 4-hydroxy-<7-13C>benzaldehyde (152404-52-9)

Guidance literature:

With boron triiodide; In dichloromethane; for 0.0333333h;

DOI:10.1021/ja00079a009

Reference yield:

<7-13C,7-2H>anisaldehyde → 4-hydroxy-<7-13C,7-2H>benzaldehyde (152404-52-9)

Guidance literature:

With boron triiodide; In dichloromethane; for 0.0333333h;

DOI:10.1021/ja00079a009

Reference yield:

4-methoxy-<7-13C>benzoic acid (69838-89-7) → 4-hydroxy-<7-13C,7-2H>benzaldehyde (152404-52-9)

Guidance literature:

Multi-step reaction with 4 steps

1: K₂CO₃ / acetone / 24 h / Heating

2: LiAlD₄ / tetrahydrofuran / 5 h / Heating

3: pyridinium chlorochromate, molecular sieves / CH₂Cl₂ / 2 h / Ambient temperature

4: BI₃ / CH₂Cl₂ / 0.03 h

With molecular sieve; lithium aluminium deuteride; boron triiodide; potassium carbonate; pyridinium chlorochromate; In tetrahydrofuran; dichloromethane; acetone;

DOI:10.1021/ja00079a009

upstream raw materials:

α-[¹³C]-4-methoxybenzaldehyde

4-methoxy-<7-13C>benzoic acid

4-methoxy-<7-13C>benzyl alcohol

methyl 4-methoxy-<7-13C>benzoate