4-fluoro-2-(1-phenyl-1H-pyrazol-5-yl)phenol; acetic acid

• ChemBase ID: 144629
• Molecular Formular: C17H15FN2O3
• Molecular Mass: 314.3110032
• Monoisotopic Mass: 314.10667057
• SMILES: CC(=O)O.c1ccc(cc1)n1c(ccn1)c1cc(ccc1O)F
• Canonical SMILES: Fc1ccc(c(c1)c1ccnn1c1ccccc1)O.CC(=O)O
• InChI: InChI=1S/C15H11FN2O.C2H4O2/c16-11-6-7-15(19)13(10-11)14-8-9-17-18(14)12-4-2-1-3-5-12;1-2(3)4/h1-10,19H;1H3,(H,3,4)
• InChIKey: XEQRHRAWGPPNJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-(1-phenyl-1H-pyrazol-5-yl)phenol; acetic acid
• IUPAC Traditional name: 4-fluoro-2-(2-phenylpyrazol-3-yl)phenol; acetic acid
• Synonyms: 4-Fluoro-2-(1-phenyl-1H-pyrazol-5-yl)phenol acetate; 4-氟-2-(1-苯基-1H-吡唑-5-基)苯酚乙酸酯

Database IDs

• CAS Number: 1173021-97-0
• PubChem SID: 24879904; 162238841
• PubChem CID: 16217180

CALCULATED PROPERTIES

• Acid pKa: 8.710844
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4651303
• LogD (pH = 7.4): 3.4448333
• Log P: 3.4654274
• Molar Refractivity: 71.6307 cm^3
• Polarizability: 28.6172 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-142 °C(lit.)

Safety Information

• 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: 97%
• Empirical Formula (Hill Notation): C15H11FN2O · CH3CO2H

DETAILS

Sigma Aldrich - 560952

Packaging
1 g in glass bottle