5-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 37087
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1cc(c(n1c1ccccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cnn(c1C)c1ccccc1
• InChI: InChI=1S/C11H10N2O2/c1-8-10(11(14)15)7-12-13(8)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15)
• InChIKey: USSMIQWDLWJQDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-methyl-1-phenylpyrazole-4-carboxylic acid
• Synonyms: 5-Methyl-1-phenyl-1H-pyrazole-4-carboxylic acid; 5-Methyl-1-phenylpyrazole-4-carboxylic Acid; 5-Methyl-1-phenyl-1H-pyrazole-4-carboxylic acid; 3-Methyl-2-phenylpyrazole-4-carboxylic acid; 5-Methyl-1-phenyl-1H-pyrazole-4-carboxylic acid; 3-Methyl-2-phenyl-4-pyrazolecarboxylic acid; 5-甲基-1-苯基l-1H吡唑-4-甲酸; 3-甲基-2-苯基吡唑-4-甲酸; 5-甲基-1-苯基-1H-吡唑-4-羧酸; 3-甲基-2-苯基-4-吡唑羧酸

Database IDs

• CAS Number: 91138-00-0
• MDL Number: MFCD00067831
• Beilstein Number: 162776
• PubChem SID: 24881338; 161000394
• PubChem CID: 145221

CALCULATED PROPERTIES

• Acid pKa: 3.252666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3254377
• LogD (pH = 7.4): -1.5223144
• Log P: 1.9162085
• Molar Refractivity: 56.8256 cm^3
• Polarizability: 21.498745 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Off-White Solid
• Melting Point: 161 - 163°C; 163-165°C; 163-165°C; 165-169°C; 166-170 °C(lit.)
• Partition Coefficient: 1.47
• Hydrophobicity(logP): 2.311

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 38
• Safety Statements: 26-37; 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C11H10N2O2

DETAILS

Sigma Aldrich - 595926

Packaging
1 g in glass bottle