5-Chloro-2-tetrazol-1-yl-benzaldehyde

Base Information

• Chemical Name: 5-Chloro-2-tetrazol-1-yl-benzaldehyde
• CAS No.: 879016-22-5
• Molecular Formula: C8H5 Cl N4 O
• Molecular Weight: 208.607
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID70468299
• Wikidata: Q82295457
• Mol file: 879016-22-5.mol

Synonyms:879016-22-5;5-Chloro-2-(1H-tetrazol-1-yl)benzaldehyde;5-Chloro-2-tetrazol-1-yl-benzaldehyde;5-chloro-2-(tetrazol-1-yl)benzaldehyde;SCHEMBL478641;DTXSID70468299;JYIIRAPFQHKOOC-UHFFFAOYSA-N;MFCD09031766;AKOS005265038;AS-37320;CS-0147331;A916953;5-Chloro-2-(1H-1,2,3,4-tetraazol-1-yl)benzaldehyde

Chemical Property of 5-Chloro-2-tetrazol-1-yl-benzaldehyde

Chemical Property:

• PSA: 60.67000
• LogP: 1.12820
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 208.0151885
• Heavy Atom Count: 14
• Complexity: 216

Purity/Quality:

97% ^*data from raw suppliers

5-chloro-2-(1h-tetrazol-1-yl)benzaldehyde ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1Cl)C=O)N2C=NN=N2

Technology Process of 5-Chloro-2-tetrazol-1-yl-benzaldehyde

There total 4 articles about 5-Chloro-2-tetrazol-1-yl-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: 94.0%

5-chloro-N-methoxy-N-methyl-2-(1H-tetrazol-1-yl)benzamide (879016-21-4) → 5-chloro-2-(1H-1,2,3,4-tetrazol-1-yl)benzaldehyde (879016-22-5)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; at -78 ℃; for 1h;

DOI:10.1021/jm050850v

Reference yield:

5-chloro-2-(1H-tetrazol-1-yl)benzoic acid (449758-26-3) → 5-chloro-2-(1H-1,2,3,4-tetrazol-1-yl)benzaldehyde (879016-22-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 83 percent / N,N-diisopropylethylamine; [(benzotriazol-1-yloxy)tripyrrolidinophosphonium]*PF₆ / CH₂Cl₂ / 36 h

2: 94 percent / LiAlH₄ / tetrahydrofuran / 1 h / -78 °C

With lithium aluminium tetrahydride; benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; dichloromethane;

DOI:10.1021/jm050850v

Reference yield:

5-chloroanthranilic acid (635-21-2) → 5-chloro-2-(1H-1,2,3,4-tetrazol-1-yl)benzaldehyde (879016-22-5)

Guidance literature:

Multi-step reaction with 3 steps

1: 88 percent / NaN₃; AcOH / 19 h / 0 - 20 °C

2: 83 percent / N,N-diisopropylethylamine; [(benzotriazol-1-yloxy)tripyrrolidinophosphonium]*PF₆ / CH₂Cl₂ / 36 h

3: 94 percent / LiAlH₄ / tetrahydrofuran / 1 h / -78 °C

With lithium aluminium tetrahydride; sodium azide; benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; acetic acid; N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; dichloromethane;

DOI:10.1021/jm050850v

upstream raw materials:

5-chloro-N-methoxy-N-methyl-2-(1H-tetrazol-1-yl)benzamide

5-chloro-2-(1H-tetrazol-1-yl)benzoic acid

5-chloroanthranilic acid

Downstream raw materials:

(2E)-3-[5-chloro-2-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-prop-2-enoic acid

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