ethyl 4-bromo-1H-pyrrole-2-carboxylate

• ChemBase ID: 143645
• Molecular Formular: C7H8BrNO2
• Molecular Mass: 218.04792
• Monoisotopic Mass: 216.9738405
• SMILES: CCOC(=O)c1cc(c[nH]1)Br
• Canonical SMILES: CCOC(=O)c1cc(c[nH]1)Br
• InChI: InChI=1S/C7H8BrNO2/c1-2-11-7(10)6-3-5(8)4-9-6/h3-4,9H,2H2,1H3
• InChIKey: ZNKYCJKUHXQUJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-bromo-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 4-bromo-1H-pyrrole-2-carboxylate
• Synonyms: 4-Bromo-1H-pyrrole-2-carboxylic acid ethyl ester; Ethyl 4-bromopyrrole-2-carboxylate; ETHYL 4-BROMO-1H-PYRROLE-2-CARBOXYLATE

Database IDs

• CAS Number: 433267-55-1
• MDL Number: MFCD06205071
• PubChem SID: 162237863
• PubChem CID: 5324607

CALCULATED PROPERTIES

• Acid pKa: 11.236228
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1021678
• LogD (pH = 7.4): 2.1021075
• Log P: 2.1021686
• Molar Refractivity: 45.091 cm^3
• Polarizability: 17.273909 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-63 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C7H8BrNO2

DETAILS

Sigma Aldrich - 729787

Packaging
1 g in glass bottle