3-bromothiophene-2-carboxamide

• ChemBase ID: 86094
• Molecular Formular: C5H4BrNOS
• Molecular Mass: 206.06036
• Monoisotopic Mass: 204.91969675
• SMILES: s1c(c(cc1)Br)C(=O)N
• Canonical SMILES: NC(=O)c1sccc1Br
• InChI: InChI=1S/C5H4BrNOS/c6-3-1-2-9-4(3)5(7)8/h1-2H,(H2,7,8)
• InChIKey: KWXUWNXTRUZHNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromothiophene-2-carboxamide
• IUPAC Traditional name: 3-bromothiophene-2-carboxamide
• Synonyms: 3-Bromothiophene-2-carboxamide; 3-Bromothiophene-2-carboxamide; 3-溴噻吩-2-羰基胺

Database IDs

• CAS Number: 78031-18-2; 76371-66-9
• EC Number: 000-000-0
• MDL Number: MFCD00173835
• Beilstein Number: 4937660
• PubChem SID: 162073210
• PubChem CID: 605721

CALCULATED PROPERTIES

• Acid pKa: 12.53419
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5055201
• LogD (pH = 7.4): 1.505523
• Log P: 1.5055201
• Molar Refractivity: 39.6491 cm^3
• Polarizability: 14.94097 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-78°C; 77-78°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 99%