[4-(1-methyl-1H-pyrazol-3-yl)phenyl]methanol

• ChemBase ID: 75980
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: n1(ccc(n1)c1ccc(cc1)CO)C
• Canonical SMILES: OCc1ccc(cc1)c1ccn(n1)C
• InChI: InChI=1S/C11H12N2O/c1-13-7-6-11(12-13)10-4-2-9(8-14)3-5-10/h2-7,14H,8H2,1H3
• InChIKey: VCVJSWDSNWXXJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1-methyl-1H-pyrazol-3-yl)phenyl]methanol
• IUPAC Traditional name: [4-(1-methylpyrazol-3-yl)phenyl]methanol
• Synonyms: [4-(1-methyl-1H-pyrazol-3-yl)phenyl]methanol; 3-[4-(Hydroxymethyl)phenyl]-1-methyl-1H-pyrazole; 4-(1-Methyl-1H-pyrazol-3-yl)benzyl alcohol; [4-(1-Methyl-1H-pyrazol-3-yl)phenyl]methanol 97%

Database IDs

• CAS Number: 179055-20-0
• MDL Number: MFCD09702348
• PubChem SID: 162040898
• PubChem CID: 24229469

CALCULATED PROPERTIES

• Acid pKa: 14.93404
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6667042
• LogD (pH = 7.4): 1.6668302
• Log P: 1.6668319
• Molar Refractivity: 66.5415 cm^3
• Polarizability: 22.326565 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-101°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant

Product Information

• Purity: 97%