1-benzyl-4-iodo-1H-pyrazole

• ChemBase ID: 12384
• Molecular Formular: C10H9IN2
• Molecular Mass: 284.09633
• Monoisotopic Mass: 283.9810463
• SMILES: c1(cnn(c1)Cc1ccccc1)I
• Canonical SMILES: Ic1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C10H9IN2/c11-10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-6,8H,7H2
• InChIKey: PVEYRBGIYMWFPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-iodo-1H-pyrazole
• IUPAC Traditional name: 1-benzyl-4-iodopyrazole
• Synonyms: 1H-(N-Benzyl)-4-iodopyrazole; 4-Iodo-1-benzyl-1H-pyrazole; 1-Benzyl-4-iodo-1H-pyrazole; 1-Benzyl-4-iodo-1H-pyrazole; 4-碘-1-1H-吡唑; 1-苄基-4-碘-1H-吡唑

Database IDs

• CAS Number: 50877-42-4
• MDL Number: MFCD04038745
• PubChem SID: 160975691; 24885775
• PubChem CID: 3794579

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0544999
• LogD (pH = 7.4): 3.0545232
• Log P: 3.0545235
• Molar Refractivity: 72.9365 cm^3
• Polarizability: 23.590504 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-66 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-37/39; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335; H318-H315-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C10H9IN2

DETAILS

Sigma Aldrich - 683574

Packaging
1 g in glass bottle