2-(1H-pyrazol-3-yl)phenol

• ChemBase ID: 77575
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: n1c(c2c(cccc2)O)cc[nH]1
• Canonical SMILES: Oc1ccccc1c1cc[nH]n1
• InChI: InChI=1S/C9H8N2O/c12-9-4-2-1-3-7(9)8-5-6-10-11-8/h1-6,12H,(H,10,11)
• InChIKey: LKTJPAUDNOBJAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-3-yl)phenol; 2-(1H-pyrazol-5-yl)phenol
• IUPAC Traditional name: 2-(1H-pyrazol-3-yl)phenol; 2-(2H-pyrazol-3-yl)phenol
• Synonyms: 2-(1H-Pyrazol-3-yl)phenol; 3-(2-Hydroxyphenyl)-1H-pyrazole; 2-(1H-pyrazol-5-yl)phenol; 2-(1H-Pyrazol-3-yl)phenol; 2-(1H-吡唑-3-基)苯酚

Database IDs

• CAS Number: 34810-67-8
• EC Number: 252-222-4
• MDL Number: MFCD03093876
• PubChem SID: 162042447; 24866184
• PubChem CID: 5409210

CALCULATED PROPERTIES

• Acid pKa: 9.514312
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5409392
• LogD (pH = 7.4): 1.5377853
• Log P: 1.541091
• Molar Refractivity: 46.74 cm^3
• Polarizability: 18.705019 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-94 °C(lit.); 90-94°C; 95 - 97°C
• Hydrophobicity(logP): 1.552

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C9H8N2O

DETAILS

Sigma Aldrich - 417831

Packaging
1 g in glass bottle