Benzamide-carbonyl-13C

Base Information

• Chemical Name: Benzamide-carbonyl-13C
• CAS No.: 88058-12-2
• Molecular Formula: C7H7 N O
• Molecular Weight: 122.15
• European Community (EC) Number: 694-586-0
• DSSTox Substance ID: DTXSID80479997
• Wikidata: Q82314447
• Mol file: 88058-12-2.mol

Synonyms:BENZAMIDE-CARBONYL-13C;88058-12-2;Benzamide-|A-13C;DTXSID80479997;AKOS015889174;Benzamide-alpha-13C, 99 atom % 13C

Chemical Property of Benzamide-carbonyl-13C

Chemical Property:

• Melting Point: 125-128 °C(lit.)
• Flash Point: 180°C
• PSA: 43.09000
• LogP: 1.48580
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 122.056118682
• Heavy Atom Count: 9
• Complexity: 106

Purity/Quality:

99% atom 13C ^*data from raw suppliers

BENZAMIDE-ALPHA-13C 95.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22-68
• Safety Statements: 36-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)N
• Isomeric SMILES: C1=CC=C(C=C1)[13C](=O)N

Technology Process of Benzamide-carbonyl-13C

There total 3 articles about Benzamide-carbonyl-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: 80.0%

[α-13C]benzoyl chloride (52947-05-4) → [α-13C]benzamide (88058-12-2)

Guidance literature:

With ammonium hydroxide; at 0 ℃;

DOI:10.1246/bcsj.54.181

Reference yield:

Ni(CO)2{(C6H5)(13)CN(Si(CH3)2CH2P(C6H5)2)OSi(CH3)2CH2P(C6H5)2} → Ni(CO)2O(Si(CH3)2CH2P(C6H5)2)2 + [α-13C]benzamide (88058-12-2)

Guidance literature:

With H₂O; In tetrahydrofuran; (inert conditions); soln. of Ni complex was treated with H2O and stirred for 3 d at room temp.; volatiles were removed in vac., residue sublimed; benzamide was identified by MAS;

DOI:10.1016/0022-328X(87)85102-1

Reference yield:

→ [α-13C]benzamide (88058-12-2)

Guidance literature:

Benzoylchlorid-<13C>, NH3-Gas;

upstream raw materials:

[α-13C]benzoyl chloride

Downstream raw materials:

¹³C-benzonitrile

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