4-(3-bromobenzoyl)-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 43174
• Molecular Formular: C12H8BrNO3
• Molecular Mass: 294.10082
• Monoisotopic Mass: 292.96875512
• SMILES: c1(cc([nH]c1)C(=O)O)C(=O)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)C(=O)c1c[nH]c(c1)C(=O)O
• InChI: InChI=1S/C12H8BrNO3/c13-9-3-1-2-7(4-9)11(15)8-5-10(12(16)17)14-6-8/h1-6,14H,(H,16,17)
• InChIKey: DSJZHGSDKMHEHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromobenzoyl)-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-(3-bromobenzoyl)-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-(3-Bromobenzoyl)-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD08443968
• PubChem SID: 162047937
• PubChem CID: 18526081

CALCULATED PROPERTIES

• Acid pKa: 3.5932012
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.95690554
• LogD (pH = 7.4): -0.48653883
• Log P: 2.8588197
• Molar Refractivity: 66.1488 cm^3
• Polarizability: 24.913715 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222 °C; 220-222°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%