5-(4-fluoro-3-methylphenyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 263434
• Molecular Formular: C8H7FN4
• Molecular Mass: 178.1663832
• Monoisotopic Mass: 178.06547446
• SMILES: n1n[nH]c(n1)c1cc(c(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1C)c1nnn[nH]1
• InChI: InChI=1S/C8H7FN4/c1-5-4-6(2-3-7(5)9)8-10-12-13-11-8/h2-4H,1H3,(H,10,11,12,13)
• InChIKey: BAEILIBQGFTITB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluoro-3-methylphenyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(4-fluoro-3-methylphenyl)-1H-1,2,3,4-tetrazole
• Synonyms: 5-(4-fluoro-3-methylphenyl)-1H-1,2,3,4-tetrazole

Database IDs

• MDL Number: MFCD11155438
• PubChem SID: 164319344
• PubChem CID: 28600148

CALCULATED PROPERTIES

• Acid pKa: 4.3160944
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.83627254
• LogD (pH = 7.4): 0.31222898
• Log P: 1.9099292
• Molar Refractivity: 58.6778 cm^3
• Polarizability: 17.123411 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 2.277

Product Information

• Purity: 95%