4-[(trimethyl-1H-pyrazol-4-yl)methyl]phenol

• ChemBase ID: 40952
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: c1(c(n(nc1C)C)C)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C13H16N2O/c1-9-13(10(2)15(3)14-9)8-11-4-6-12(16)7-5-11/h4-7,16H,8H2,1-3H3
• InChIKey: WDAAPGCAQWJYSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(trimethyl-1H-pyrazol-4-yl)methyl]phenol
• IUPAC Traditional name: 4-[(trimethylpyrazol-4-yl)methyl]phenol
• Synonyms: 4-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]benzenol; 4-[(1,3,5-Trimethyl-1H-pyrazol-4-yl)methyl]-benzenol

Database IDs

• CAS Number: 75999-00-7
• MDL Number: MFCD00138770
• PubChem SID: 162045715
• PubChem CID: 2763728

CALCULATED PROPERTIES

• Acid pKa: 10.083447
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5176976
• LogD (pH = 7.4): 2.5193396
• Log P: 2.520266
• Molar Refractivity: 76.4207 cm^3
• Polarizability: 24.38035 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 171 °C; 170-171°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%