7-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine

• ChemBase ID: 63959
• Molecular Formular: C6H3BrClN3
• Molecular Mass: 232.46512
• Monoisotopic Mass: 230.91988679
• SMILES: c1nc(c2n(n1)c(cc2)Br)Cl
• Canonical SMILES: Clc1ncnn2c1ccc2Br
• InChI: InChI=1S/C6H3BrClN3/c7-5-2-1-4-6(8)9-3-10-11(4)5/h1-3H
• InChIKey: WHHDFKYGOMDNGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine
• IUPAC Traditional name: 7-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine
• Synonyms: 7-Bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine

Database IDs

• CAS Number: 1269667-51-7
• MDL Number: MFCD19443913
• PubChem SID: 162029698
• PubChem CID: 66521726

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0906749
• LogD (pH = 7.4): 2.090675
• Log P: 2.090675
• Molar Refractivity: 58.07 cm^3
• Polarizability: 18.03418 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%