1-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one

• ChemBase ID: 25032
• Molecular Formular: C9H8N4O
• Molecular Mass: 188.18602
• Monoisotopic Mass: 188.0698109
• SMILES: n1(nnnc1)c1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C9H8N4O/c1-7(14)8-2-4-9(5-3-8)13-6-10-11-12-13/h2-6H,1H3
• InChIKey: QRBRBXFYBWGBPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(1,2,3,4-tetrazol-1-yl)phenyl]ethanone
• Synonyms: 1-[4-(1H-Tetrazol-1-yl)phenyl]ethanone; 1-(4-(1H-tetrazol-1-yl)phenyl)ethanone; 1-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one

Database IDs

• MDL Number: MFCD00558756
• PubChem SID: 160988339
• PubChem CID: 716433

CALCULATED PROPERTIES

• Acid pKa: 16.331182
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5683176
• LogD (pH = 7.4): 0.56831765
• Log P: 0.56831765
• Molar Refractivity: 53.3957 cm^3
• Polarizability: 19.40042 Å^3
• Polar Surface Area: 60.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Partition Coefficient: 0.166
• Hydrophobicity(logP): 0.898

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%