1-[4-(1H-Tetrazol-1-yl)phenyl]ethanone - CAS 125620-13-5
Catalog: |
BB045364 |
Product Name: |
1-[4-(1H-Tetrazol-1-yl)phenyl]ethanone |
CAS: |
125620-13-5 |
Synonyms: |
1-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one; 1-acetyl-4-(1,2,3,4-tetraazolyl)benzene |
IUPAC Name: | 1-[4-(tetrazol-1-yl)phenyl]ethanone |
Description: | 1-[4-(1H-Tetrazol-1-yl)phenyl]ethanone (CAS# 125620-13-5 ) is a useful research chemical. |
Molecular Weight: | 188.19 |
Molecular Formula: | C9H8N4O |
Canonical SMILES: | CC(=O)C1=CC=C(C=C1)N2C=NN=N2 |
InChI: | InChI=1S/C9H8N4O/c1-7(14)8-2-4-9(5-3-8)13-6-10-11-12-13/h2-6H,1H3 |
InChI Key: | QRBRBXFYBWGBPP-UHFFFAOYSA-N |
Boiling Point: | 373.6±44.0 °C at 760 mmHg |
Density: | 1.3±0.1 g/cm3 |
Complexity: | 213 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 188.06981089 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 188.06981089 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 60.7 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.8 |
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