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

• ChemBase ID: 118491
• Molecular Formular: C7H5ClN4O
• Molecular Mass: 196.5938
• Monoisotopic Mass: 196.01518848
• SMILES: n1(nnnc1)c1cc(ccc1O)Cl
• Canonical SMILES: Clc1ccc(c(c1)n1cnnn1)O
• InChI: InChI=1S/C7H5ClN4O/c8-5-1-2-7(13)6(3-5)12-4-9-10-11-12/h1-4,13H
• InChIKey: VJUCAZNPASMNIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653427
• PubChem SID: 162098668
• PubChem CID: 45496787

CALCULATED PROPERTIES

• Acid pKa: 8.455389
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3106716
• LogD (pH = 7.4): 1.2747602
• Log P: 1.3111495
• Molar Refractivity: 49.7786 cm^3
• Polarizability: 18.201393 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.632

Product Information

• Purity: 95+%