5-(2-bromo-5-methoxyphenyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 265917
• Molecular Formular: C8H7BrN4O
• Molecular Mass: 255.07138
• Monoisotopic Mass: 253.98032286
• SMILES: c1(c2c(ccc(c2)OC)Br)nnn[nH]1
• Canonical SMILES: COc1ccc(c(c1)c1nnn[nH]1)Br
• InChI: InChI=1S/C8H7BrN4O/c1-14-5-2-3-7(9)6(4-5)8-10-12-13-11-8/h2-4H,1H3,(H,10,11,12,13)
• InChIKey: FXHANGPBTIMOLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705877
• PubChem SID: 164321827
• PubChem CID: 47002544

CALCULATED PROPERTIES

• Acid pKa: 4.1365647
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6774248
• LogD (pH = 7.4): 0.2624853
• Log P: 1.8648872
• Molar Refractivity: 67.5062 cm^3
• Polarizability: 21.090807 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 2.257

Product Information

• Purity: 95%