4-chloro-5-methyl-2-(1-phenyl-1H-pyrazol-5-yl)phenol

• ChemBase ID: 150988
• Molecular Formular: C16H13ClN2O
• Molecular Mass: 284.74022
• Monoisotopic Mass: 284.07164073
• SMILES: Cc1cc(c(cc1Cl)c1ccnn1c1ccccc1)O
• Canonical SMILES: Oc1cc(C)c(cc1c1ccnn1c1ccccc1)Cl
• InChI: InChI=1S/C16H13ClN2O/c1-11-9-16(20)13(10-14(11)17)15-7-8-18-19(15)12-5-3-2-4-6-12/h2-10,20H,1H3
• InChIKey: MMOWXHKNQZKRGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-methyl-2-(1-phenyl-1H-pyrazol-5-yl)phenol
• IUPAC Traditional name: 4-chloro-5-methyl-2-(2-phenylpyrazol-3-yl)phenol
• Synonyms: 5-(5-Chloro-2-hydroxy-4-methylphenyl)-1-phenylpyrazole; 5-(5-氯-2-羟基-4-甲基苯基)-1-苯基吡唑

Database IDs

• CAS Number: 213690-56-3
• MDL Number: MFCD01242611
• PubChem SID: 162245147; 24879057
• PubChem CID: 5413015

CALCULATED PROPERTIES

• Acid pKa: 8.522356
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.439747
• LogD (pH = 7.4): 4.408814
• Log P: 4.4401917
• Molar Refractivity: 81.2603 cm^3
• Polarizability: 32.602936 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202-206 °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): C16H13ClN2O

DETAILS

Sigma Aldrich - 548782

Packaging
1, 5 g in glass bottle