2-(4-bromo-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase ID: 28344
• Molecular Formular: C5H7BrN2O
• Molecular Mass: 191.02588
• Monoisotopic Mass: 189.97417485
• SMILES: n1n(cc(c1)Br)CCO
• Canonical SMILES: OCCn1cc(cn1)Br
• InChI: InChI=1S/C5H7BrN2O/c6-5-3-7-8(4-5)1-2-9/h3-4,9H,1-2H2
• InChIKey: REUWXYIZJBMWPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-bromopyrazol-1-yl)ethanol
• Synonyms: 2-(4-Bromo-1H-pyrazol-1-yl)ethanol

Database IDs

• CAS Number: 214614-81-0
• MDL Number: MFCD06804929
• PubChem SID: 160991651
• PubChem CID: 16640642

CALCULATED PROPERTIES

• Acid pKa: 15.396833
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4797341
• LogD (pH = 7.4): 0.4797562
• Log P: 0.47975647
• Molar Refractivity: 48.8765 cm^3
• Polarizability: 14.387702 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%