4-bromothiophene-3-carboxamide

• ChemBase ID: 143615
• Molecular Formular: C5H4BrNOS
• Molecular Mass: 206.06036
• Monoisotopic Mass: 204.91969675
• SMILES: c1c(c(cs1)Br)C(=O)N
• Canonical SMILES: NC(=O)c1cscc1Br
• InChI: InChI=1S/C5H4BrNOS/c6-4-2-9-1-3(4)5(7)8/h1-2H,(H2,7,8)
• InChIKey: BMZBDWPOBVGKSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromothiophene-3-carboxamide
• IUPAC Traditional name: 4-bromothiophene-3-carboxamide
• Synonyms: 4-Bromothiophene-3-carboxylic acid amide; 4-Bromothiophene-3-carboxamide

Database IDs

• CAS Number: 100245-61-2
• MDL Number: MFCD17171292
• PubChem SID: 162237833
• PubChem CID: 18938139

CALCULATED PROPERTIES

• Acid pKa: 13.366478
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3730807
• LogD (pH = 7.4): 1.3730811
• Log P: 1.3730807
• Molar Refractivity: 39.865 cm^3
• Polarizability: 14.935446 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-155 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H4BrNOS

DETAILS

Sigma Aldrich - 732222

Packaging
1 g in glass bottle