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

• ChemBase ID: 142793
• Molecular Formular: C13H9BrN2
• Molecular Mass: 273.12796
• Monoisotopic Mass: 271.9949103
• SMILES: c1ccn2cc(nc2c1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1nc2n(c1)cccc2
• InChI: InChI=1S/C13H9BrN2/c14-11-6-4-10(5-7-11)12-9-16-8-2-1-3-13(16)15-12/h1-9H
• InChIKey: GRZUOGFRIHABDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 34658-66-7
• MDL Number: MFCD00218250
• PubChem SID: 24884390; 162237019
• PubChem CID: 623416

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.197373
• LogD (pH = 7.4): 3.5539804
• Log P: 3.5613778
• Molar Refractivity: 68.3234 cm^3
• Polarizability: 26.889318 Å^3
• Polar Surface Area: 17.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216-220 °C

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41; 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H315-H319-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: 97%
• Linear Formula: C13H9BrN2

DETAILS

Sigma Aldrich - 658979

Packaging
1, 5 g in glass bottle