4-iodo-1-methyl-1H-pyrazole

• ChemBase ID: 31375
• Molecular Formular: C4H5IN2
• Molecular Mass: 208.00037
• Monoisotopic Mass: 207.94974617
• SMILES: n1n(cc(c1)I)C
• Canonical SMILES: Cn1cc(cn1)I
• InChI: InChI=1S/C4H5IN2/c1-7-3-4(5)2-6-7/h2-3H,1H3
• InChIKey: RSDRDHPLXWMTRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-1-methyl-1H-pyrazole
• IUPAC Traditional name: 4-iodo-1-methylpyrazole
• Synonyms: 4-Iodo-1-methylpyrazole; 4-Iodo-1-methyl-1H-pyrazole; 4-Iodo-1-methyl-1H-pyrazole; 4-碘-1-甲基-1H-吡唑

Database IDs

• CAS Number: 39806-90-1
• MDL Number: MFCD05663860
• PubChem SID: 160994682; 24885772
• PubChem CID: 2734773

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3300223
• LogD (pH = 7.4): 1.33005
• Log P: 1.3300503
• Molar Refractivity: 48.3239 cm^3
• Polarizability: 14.259114 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-64 °C; 59-64°C; 62 - 64°C
• Hydrophobicity(logP): 1.473

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• 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: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C4H5IN2

DETAILS

Sigma Aldrich - 683531

Packaging
1, 5 g in glass bottle