1-[2-(2-fluorophenoxy)phenyl]-1H-1,2,3,4-tetrazole

• ChemBase ID: 34440
• Molecular Formular: C13H9FN4O
• Molecular Mass: 256.2351632
• Monoisotopic Mass: 256.07603915
• SMILES: n1(cnnn1)c1ccccc1Oc1ccccc1F
• Canonical SMILES: Fc1ccccc1Oc1ccccc1n1cnnn1
• InChI: InChI=1S/C13H9FN4O/c14-10-5-1-3-7-12(10)19-13-8-4-2-6-11(13)18-9-15-16-17-18/h1-9H
• InChIKey: KQOVYQIHELGSLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-fluorophenoxy)phenyl]-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-[2-(2-fluorophenoxy)phenyl]-1,2,3,4-tetrazole
• Synonyms: 1-[2-(2-Fluorophenoxy)phenyl]-1H-tetrazole

Database IDs

• MDL Number: MFCD09064561
• PubChem SID: 160997747
• PubChem CID: 16764723

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.653659
• LogD (pH = 7.4): 2.6536593
• Log P: 2.6536593
• Molar Refractivity: 69.4501 cm^3
• Polarizability: 25.662323 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false