4-iodo-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 24875
• Molecular Formular: C5H7IN2
• Molecular Mass: 222.02695
• Monoisotopic Mass: 221.96539623
• SMILES: n1[nH]c(c(c1C)I)C
• Canonical SMILES: Cc1[nH]nc(c1I)C
• InChI: InChI=1S/C5H7IN2/c1-3-5(6)4(2)8-7-3/h1-2H3,(H,7,8)
• InChIKey: MZZXIXHKDJNBJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 4-iodo-3,5-dimethyl-1H-pyrazole; 4-iodo-3,5-dimethyl-2H-pyrazole
• Synonyms: 3,5-Dimethyl-4-iodopyrazole; 3,5-Dimethyl-4-iodo-1H-pyrazole; 4-Iodo-3,5-dimethyl-1H-pyrazole; 3,5-Dimethyl-4-iodo-1H-pyrazole; 3,5-二甲基-4-碘吡唑

Database IDs

• CAS Number: 2033-45-6
• MDL Number: MFCD00040247
• PubChem SID: 24885771; 160988182
• PubChem CID: 97115

CALCULATED PROPERTIES

• Acid pKa: 14.426844
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5360489
• LogD (pH = 7.4): 1.5372899
• Log P: 1.5373058
• Molar Refractivity: 42.8491 cm^3
• Polarizability: 15.974071 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-140 °C; 137-140°C

Safety Information

• Storage Warning: IRRITANT; Light Sensitive
• RTECS: UQ6517000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H7IN2

DETAILS

Sigma Aldrich - 683523

Packaging
1, 5 g in glass bottle