1-(2-bromo-4-fluorophenyl)-2,5-dimethyl-1H-pyrrole

• ChemBase ID: 15962
• Molecular Formular: C12H11BrFN
• Molecular Mass: 268.1248432
• Monoisotopic Mass: 267.00588958
• SMILES: n1(c(ccc1C)C)c1ccc(cc1Br)F
• Canonical SMILES: Fc1ccc(c(c1)Br)n1c(C)ccc1C
• InChI: InChI=1S/C12H11BrFN/c1-8-3-4-9(2)15(8)12-6-5-10(14)7-11(12)13/h3-7H,1-2H3
• InChIKey: FAUJIJHPWBIQLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromo-4-fluorophenyl)-2,5-dimethyl-1H-pyrrole
• IUPAC Traditional name: 1-(2-bromo-4-fluorophenyl)-2,5-dimethylpyrrole
• Synonyms: 1-(2-Bromo-4-fluorophenyl)-2,5-dimethylpyrrole

Database IDs

• MDL Number: MFCD06656497
• PubChem SID: 160979269
• PubChem CID: 26188722

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5221
• LogD (pH = 7.4): 3.5221
• Log P: 3.5221
• Molar Refractivity: 73.949 cm^3
• Polarizability: 24.249746 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%