1-[4-(3-bromobenzoyl)-1H-pyrrol-2-yl]-2,2,2-trichloroethan-1-one

• ChemBase ID: 42404
• Molecular Formular: C13H7BrCl3NO2
• Molecular Mass: 395.46318
• Monoisotopic Mass: 392.87257351
• SMILES: c1(cc(C(=O)C(Cl)(Cl)Cl)[nH]c1)C(=O)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)C(=O)c1c[nH]c(c1)C(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C13H7BrCl3NO2/c14-9-3-1-2-7(4-9)11(19)8-5-10(18-6-8)12(20)13(15,16)17/h1-6,18H
• InChIKey: ADSONFOHTBOVIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-bromobenzoyl)-1H-pyrrol-2-yl]-2,2,2-trichloroethan-1-one
• IUPAC Traditional name: 1-[4-(3-bromobenzoyl)-1H-pyrrol-2-yl]-2,2,2-trichloroethanone
• Synonyms: 1-[4-(3-Bromobenzoyl)-1H-pyrrol-2-yl]-2,2,2-trichloro-1-ethanone

Database IDs

• MDL Number: MFCD03001292
• PubChem SID: 162047167
• PubChem CID: 2764401

CALCULATED PROPERTIES

• Acid pKa: 10.25943
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5112653
• LogD (pH = 7.4): 4.510695
• Log P: 4.5112724
• Molar Refractivity: 84.81 cm^3
• Polarizability: 32.01278 Å^3
• Polar Surface Area: 49.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167 °C; 165-167°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%