4-bromo-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 44133
• Molecular Formular: C5H4BrNO2
• Molecular Mass: 189.99476
• Monoisotopic Mass: 188.94254037
• SMILES: c1(cc(c[nH]1)Br)C(=O)O
• Canonical SMILES: OC(=O)c1cc(c[nH]1)Br
• InChI: InChI=1S/C5H4BrNO2/c6-3-1-4(5(8)9)7-2-3/h1-2,7H,(H,8,9)
• InChIKey: YUWKEVJEMKKVGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-bromo-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-Bromo-1H-pyrrole-2-carboxylic acid; 4-Bromopyrrole-2-carboxylic acid

Database IDs

• CAS Number: 27746-02-7
• MDL Number: MFCD00832862
• PubChem SID: 162048896
• PubChem CID: 2741381

CALCULATED PROPERTIES

• Acid pKa: 3.5970337
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.49875244
• LogD (pH = 7.4): -1.944605
• Log P: 1.3994666
• Molar Refractivity: 35.5733 cm^3
• Polarizability: 13.486626 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170 °C; 168-170°C; 169 - 171°C; 183-189 °C
• Hydrophobicity(logP): 1.718

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C5H4BrNO2

DETAILS

Sigma Aldrich - 736732

Packaging
250 mg in glass bottle