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

• ChemBase ID: 101704
• Molecular Formular: C9H8BrN3
• Molecular Mass: 238.08392
• Monoisotopic Mass: 236.99015927
• SMILES: n1(ncc(c1)Br)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)n1ncc(c1)Br
• InChI: InChI=1S/C9H8BrN3/c10-7-5-12-13(6-7)9-3-1-8(11)2-4-9/h1-6H,11H2
• InChIKey: HCCGFLDVFPCSOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 681441-17-8
• MDL Number: MFCD08436686
• PubChem SID: 162088358
• PubChem CID: 19576898

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9433006
• LogD (pH = 7.4): 1.9981445
• Log P: 1.998891
• Molar Refractivity: 56.7429 cm^3
• Polarizability: 21.29655 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%