4-iodo-1H-pyrazole

• ChemBase ID: 2442
• Molecular Formular: C3H3IN2
• Molecular Mass: 193.97379
• Monoisotopic Mass: 193.93409611
• SMILES: Ic1c[nH]nc1
• Canonical SMILES: Ic1c[nH]nc1
• InChI: InChI=1S/C3H3IN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)
• InChIKey: LLNQWPTUJJYTTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-1H-pyrazole
• IUPAC Traditional name: 4-iodopyrazole
• Synonyms: 4-Iodo-1H-pyrazole; 4-Iodopyrazole; 4-Iodopyrazole; 4-碘吡唑

Database IDs

• CAS Number: 3469-69-0
• EC Number: 222-434-1
• MDL Number: MFCD00005244
• PubChem SID: 24852817; 46504835; 160965893
• PubChem CID: 77022

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.675884
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2063355
• LogD (pH = 7.4): 1.2063715
• Log P: 1.2063743
• Molar Refractivity: 33.1079 cm^3
• Polarizability: 12.558077 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.94
• LOG S: -1.22
• Solubility (Water): 1.18e+01 g/l

PROPERTIES

Physical Property

• Melting Point: 108°C; 108-110 °C(lit.); 108-110°C; 109 - 110°C
• Hydrophobicity(logP): 1.588; 1.70 [HANSCH,C ET AL. (1995)]

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C3H3IN2

DETAILS

DrugBank - DB02721

Drug information: experimental

Sigma Aldrich - 213993

Application
Used in an indium-mediated synthesis of heterobiaryls.1
Packaging
10 g in glass bottle