2-(4-bromophenyl)-6-iodoimidazo[1,2-a]pyridine

• ChemBase ID: 142739
• Molecular Formular: C13H8BrIN2
• Molecular Mass: 399.02449
• Monoisotopic Mass: 397.89155827
• SMILES: c1cc(ccc1c1cn2cc(ccc2n1)I)Br
• Canonical SMILES: Brc1ccc(cc1)c1cn2c(n1)ccc(c2)I
• InChI: InChI=1S/C13H8BrIN2/c14-10-3-1-9(2-4-10)12-8-17-7-11(15)5-6-13(17)16-12/h1-8H
• InChIKey: DOUYIPIXURZQRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-6-iodoimidazo[1,2-a]pyridine
• IUPAC Traditional name: 2-(4-bromophenyl)-6-iodoimidazo[1,2-a]pyridine
• Synonyms: 2-(4-Bromophenyl)-6-iodoimidazo[1,2-a]pyridine; 2-(4-溴苯基)-6-碘咪唑并[1,2-a]吡啶; 2-(4-溴苯基)-6-碘咪唑[1,2-a]吡啶

Database IDs

• CAS Number: 118000-66-1
• MDL Number: MFCD00444892
• PubChem SID: 24884391; 162236965
• PubChem CID: 14042758

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1540637
• LogD (pH = 7.4): 4.4837537
• Log P: 4.490322
• Molar Refractivity: 81.6859 cm^3
• Polarizability: 32.095974 Å^3
• Polar Surface Area: 17.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212-216 °C; 212-216°C

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H335-H318; H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H8BrIN2

DETAILS

Sigma Aldrich - 658995

Packaging
1, 5 g in glass bottle