phenyl(1H-tetrazol-1-yl)acetic acid

Base Information

• Chemical Name: phenyl(1H-tetrazol-1-yl)acetic acid
• CAS No.: 876716-29-9
• Molecular Formula: C₉H₈N₄O₂
• Molecular Weight: 204.188
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID40390215
• Mol file: 876716-29-9.mol

Synonyms:876716-29-9;phenyl(1H-tetrazol-1-yl)acetic acid;2-phenyl-2-(1H-tetrazol-1-yl)acetic acid;2-phenyl-2-(tetrazol-1-yl)acetic acid;Phenyl-tetrazol-1-yl-acetic acid;2-phenyl-2-(1H-1,2,3,4-tetrazol-1-yl)acetic acid;DTXSID40390215;HMS1698L03;phenyl(1H-tetrazol-1-yl)aceticacid;MFCD07186413;STK503494;AKOS000321675;AKOS016345415;LS-02087;2-phenyl-2-(1H-tetrazol-1-yl)aceticacid;EN300-16522;2-phenyl-2-(1H-1,2,3,4-tetraazol-1-yl)acetic acid;F2145-0444

Chemical Property of phenyl(1H-tetrazol-1-yl)acetic acid

Chemical Property:

• Vapor Pressure: 7.43E-08mmHg at 25°C
• Refractive Index: 1.694
• Boiling Point: 421.4°C at 760 mmHg
• Flash Point: 208.7°C
• PSA: 80.90000
• Density: 1.45g/cm³
• LogP: 0.34710
• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 204.06472551
• Heavy Atom Count: 15
• Complexity: 230

Purity/Quality:

98%min ^*data from raw suppliers

Phenyl(1H-tetrazol-1-yl)aceticAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of phenyl(1H-tetrazol-1-yl)acetic acid

There total 4 articles about phenyl(1H-tetrazol-1-yl)acetic acid 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: 90.0%

(S)-2-phenylglycine (2935-35-5) + orthoformic acid triethyl ester (122-51-0) → 2-phenyl-2-(1H-tetrazol-1-yl)acetic acid (1218131-52-2,876716-29-9)

Guidance literature:

With sodium azide; In ethanol; at 80 ℃;

DOI:10.1016/j.poly.2018.12.037

Reference yield: 86.0%

orthoformic acid triethyl ester (122-51-0) + phenylglycin (2835-06-5) → 2-phenyl-2-(1H-tetrazol-1-yl)acetic acid (876716-29-9)

Guidance literature:

With sodium azide; In water; at 40 ℃; for 2h;

DOI:10.1080/00304948.2020.1716624

Reference yield: 80.0%

C14H16N4O3 → 2-phenyl-2-(1H-tetrazol-1-yl)acetic acid (1218131-52-2,876716-29-9)

Guidance literature:

C₁₄H₁₆N₄O₃; With water; trifluoroacetic acid; In 1,4-dioxane; for 24h;

With hydrogenchloride; at 90 ℃; for 24h;

DOI:10.1016/j.mencom.2018.07.007

upstream raw materials:

(S)-2-phenylglycine

orthoformic acid triethyl ester

phenylglycin