5-(thiophen-2-yl)-1H-pyrazole

• ChemBase ID: 42671
• Molecular Formular: C7H6N2S
• Molecular Mass: 150.20094
• Monoisotopic Mass: 150.0251692
• SMILES: c1(c2sccc2)[nH]ncc1
• Canonical SMILES: c1csc(c1)c1[nH]ncc1
• InChI: InChI=1S/C7H6N2S/c1-2-7(10-5-1)6-3-4-8-9-6/h1-5H,(H,8,9)
• InChIKey: TVNDPZYOQCCHTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiophen-2-yl)-1H-pyrazole; 3-(thiophen-2-yl)-1H-pyrazole
• IUPAC Traditional name: 3-(thiophen-2-yl)-2H-pyrazole; 3-(thiophen-2-yl)-1H-pyrazole
• Synonyms: 5-(2-Thienyl)-1H-pyrazole; 3-Thiophen-2-yl-1H-pyrazole; 5-(2-Thienyl)-1H-pyrazole; 5-(2-Thienyl)pyrazole; 5-(2-Thienyl)-1H-pyrazole; 3-(thiophen-2-yl)-1H-pyrazole; 3-(Thien-2-yl)-1H-pyrazole; 5-(2-噻吩)-1H-吡唑

Database IDs

• CAS Number: 19933-24-5; 219863-71-5
• MDL Number: MFCD00059740; MFCD00178757
• PubChem SID: 162047434
• PubChem CID: 340711

CALCULATED PROPERTIES

• Acid pKa: 10.130144
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.621721
• LogD (pH = 7.4): 1.6210155
• Log P: 1.6218044
• Molar Refractivity: 41.649 cm^3
• Polarizability: 16.74086 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-114°C; 96 - 98°C; 97 - 99 °C; 97-102 °C; 97-99°C
• Partition Coefficient: 1.603
• Hydrophobicity(logP): 2.252

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95%; 95+%
• Empirical Formula (Hill Notation): C7H6N2S

DETAILS

Sigma Aldrich - 732540

Packaging
250 mg in glass bottle