3-phenyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 24684
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C10H8N2O2/c13-10(14)8-6-11-12-9(8)7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)
• InChIKey: LGTJKUYVFSBOMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1H-pyrazole-4-carboxylic acid; 5-phenyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-phenyl-1H-pyrazole-4-carboxylic acid; 3-phenyl-2H-pyrazole-4-carboxylic acid
• Synonyms: 3-Phenyl-1H-pyrazole-4-carboxylic acid; 5-Phenyl-1H-pyrazole-4-carboxylic acid; 5-苯基-1H-吡唑-4-羧酸

Database IDs

• CAS Number: 5504-65-4
• MDL Number: MFCD03834501; MFCD06798067
• PubChem SID: 24882577; 160987991
• PubChem CID: 4138562

CALCULATED PROPERTIES

• Acid pKa: 3.4021802
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.1493353
• LogD (pH = 7.4): -1.442483
• Log P: 1.9680884
• Molar Refractivity: 51.7658 cm^3
• Polarizability: 20.415443 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 278 °C (dec.)(lit.); 280-285°C; 286 - 288°C
• Partition Coefficient: 2.097
• Hydrophobicity(logP): 1.755

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C10H8N2O2

DETAILS

Sigma Aldrich - 633747

Packaging
1, 5 g in glass bottle