4-chloro-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 24868
• Molecular Formular: C4H3ClN2O2
• Molecular Mass: 146.53182
• Monoisotopic Mass: 145.98830503
• SMILES: c1(c(c[nH]n1)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]cc1Cl
• InChI: InChI=1S/C4H3ClN2O2/c5-2-1-6-7-3(2)4(8)9/h1H,(H,6,7)(H,8,9)
• InChIKey: ZOLUACWHRMUETA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1H-pyrazole-5-carboxylic acid; 4-chloro-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-chloro-2H-pyrazole-3-carboxylic acid; 4-chloro-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-chloro-1H-pyrazole-5-carboxylic acid; 4-Chloro-1H-pyrazole-3-carboxylic acid; 4-Chloro-1H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 84547-87-5
• MDL Number: MFCD01459881; MFCD00466338
• PubChem SID: 160988175
• PubChem CID: 589702

CALCULATED PROPERTIES

• Acid pKa: 3.0400379
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5013596
• LogD (pH = 7.4): -2.5447767
• Log P: 0.92490774
• Molar Refractivity: 31.4344 cm^3
• Polarizability: 11.631489 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255-260 °C
• Hydrophobicity(logP): 0.739

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C4H3ClN2O2

DETAILS

Sigma Aldrich - 736740

Packaging
250 mg in glass bottle