5-Benzoyl-2H-1,2,3,4-tetrazole - CAS 14506-41-3
Catalog: |
BB073247 |
Product Name: |
5-Benzoyl-2H-1,2,3,4-tetrazole |
CAS: |
14506-41-3 |
Synonyms: |
Phenyl-2H-tetrazol-5-ylmethanone; 5-Benzoyltetrazole; NSC 139199; Phenyl tetrazol-5-yl Ketone |
IUPAC Name: | phenyl(2H-tetrazol-5-yl)methanone |
Description: | 5-Benzoyl-2H-1,2,3,4-tetrazole is a useful research chemical used in the preparation of erythrofuranosyl phosphonate via oxidative cleavage of ribofuranosyl phosphonate and preparation and hybridization property of diadenosine monophosphate analog. |
Molecular Weight: | 174.16 |
Molecular Formula: | C8H6N4O |
Canonical SMILES: | C1=CC=C(C=C1)C(=O)C2=NNN=N2 |
InChI: | InChI=1S/C8H6N4O/c13-7(8-9-11-12-10-8)6-4-2-1-3-5-6/h1-5H,(H,9,10,11,12) |
InChI Key: | IYLAFLZKTGDJQK-UHFFFAOYSA-N |
References: | Kralikova, S., et al. Tetrahedron, 62, 41, 9742-50, (2006). |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 191 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 174.05416083 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 174.05416083 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 71.5Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.1 |
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