5-(1-benzofuran-2-yl)-2H-1,2,3,4-tetrazole

• ChemBase ID: 267774
• Molecular Formular: C9H6N4O
• Molecular Mass: 186.17014
• Monoisotopic Mass: 186.05416083
• SMILES: c1(c2oc3c(c2)cccc3)nn[nH]n1
• Canonical SMILES: n1[nH]nc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C9H6N4O/c1-2-4-7-6(3-1)5-8(14-7)9-10-12-13-11-9/h1-5H,(H,10,11,12,13)
• InChIKey: VAHCWUJHXCNFMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16547643
• PubChem SID: 164323684
• PubChem CID: 47003114

CALCULATED PROPERTIES

• Acid pKa: 6.7547317
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.080679
• LogD (pH = 7.4): 1.4204974
• Log P: 2.1035097
• Molar Refractivity: 62.1388 cm^3
• Polarizability: 20.057724 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): 2.415

Product Information

• Purity: 95%