(4-bromo-1-methyl-1H-pyrazol-3-yl)methanol

• ChemBase ID: 75893
• Molecular Formular: C5H7BrN2O
• Molecular Mass: 191.02588
• Monoisotopic Mass: 189.97417485
• SMILES: n1c(c(cn1C)Br)CO
• Canonical SMILES: OCc1nn(cc1Br)C
• InChI: InChI=1S/C5H7BrN2O/c1-8-2-4(6)5(3-9)7-8/h2,9H,3H2,1H3
• InChIKey: JFGLJTFTVBZOCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-1-methyl-1H-pyrazol-3-yl)methanol
• IUPAC Traditional name: (4-bromo-1-methylpyrazol-3-yl)methanol
• Synonyms: (4-bromo-1-methyl-1H-pyrazol-3-yl)methanol; (4-Bromo-1-methyl-1H-pyrazol-3-yl)methanol; 4-Bromo-3-(hydroxymethyl)-1-methyl-1H-pyrazole

Database IDs

• CAS Number: 915707-65-2
• MDL Number: MFCD06202888
• PubChem SID: 162040811
• PubChem CID: 24229713

CALCULATED PROPERTIES

• Acid pKa: 13.850922
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.48397586
• LogD (pH = 7.4): 0.48398042
• Log P: 0.48398063
• Molar Refractivity: 48.8779 cm^3
• Polarizability: 14.384925 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-95°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon

Product Information

• Purity: 97%