2-(4-bromo-1H-pyrazol-1-yl)aniline hydrochloride

• ChemBase ID: 257593
• Molecular Formular: C9H9BrClN3
• Molecular Mass: 274.54486
• Monoisotopic Mass: 272.96683698
• SMILES: n1(ncc(c1)Br)c1c(N)cccc1.Cl
• Canonical SMILES: Brc1cnn(c1)c1ccccc1N.Cl
• InChI: InChI=1S/C9H8BrN3.ClH/c10-7-5-12-13(6-7)9-4-2-1-3-8(9)11;/h1-6H,11H2;1H
• InChIKey: OIZJOLSIWOMRGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-1H-pyrazol-1-yl)aniline hydrochloride
• IUPAC Traditional name: 2-(4-bromopyrazol-1-yl)aniline hydrochloride
• Synonyms: 2-(4-bromo-1H-pyrazol-1-yl)aniline hydrochloride

Database IDs

• MDL Number: MFCD11505499
• PubChem SID: 164313503
• PubChem CID: 43810711

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9904325
• LogD (pH = 7.4): 1.9987835
• Log P: 1.998891
• Molar Refractivity: 56.7429 cm^3
• Polarizability: 21.300661 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 2.458

Product Information

• Purity: 95%