4-nitro-2-(1H-1,2,3,4-tetrazol-1-yl)phenol

• ChemBase ID: 278145
• Molecular Formular: C7H5N5O3
• Molecular Mass: 207.1463
• Monoisotopic Mass: 207.03923905
• SMILES: n1(nnnc1)c1cc([N+](=O)[O-])ccc1O
• Canonical SMILES: Oc1ccc(cc1n1cnnn1)[N+](=O)[O-]
• InChI: InChI=1S/C7H5N5O3/c13-7-2-1-5(12(14)15)3-6(7)11-4-8-9-10-11/h1-4,13H
• InChIKey: WTSJYDYLGYNHRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-2-(1H-1,2,3,4-tetrazol-1-yl)phenol
• IUPAC Traditional name: 4-nitro-2-(1,2,3,4-tetrazol-1-yl)phenol
• Synonyms: 4-nitro-2-(1H-1,2,3,4-tetrazol-1-yl)phenol

Database IDs

• MDL Number: MFCD01819113
• PubChem SID: 164334055
• PubChem CID: 1418906

CALCULATED PROPERTIES

• Acid pKa: 6.557997
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6109615
• LogD (pH = 7.4): -0.22998622
• Log P: 0.647089
• Molar Refractivity: 52.2985 cm^3
• Polarizability: 18.28591 Å^3
• Polar Surface Area: 109.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.29

Product Information

• Purity: 95%