2-bromo-1-(thiophen-2-yl)ethan-1-one

• ChemBase ID: 80610
• Molecular Formular: C6H5BrOS
• Molecular Mass: 205.0723
• Monoisotopic Mass: 203.92444778
• SMILES: s1c(ccc1)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1cccs1
• InChI: InChI=1S/C6H5BrOS/c7-4-5(8)6-2-1-3-9-6/h1-3H,4H2
• InChIKey: UHWNENCHFSDZQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(thiophen-2-yl)ethanone
• Synonyms: 2-(2-Bromoacetyl)thiophene; 2-Bromo-1-(thien-2-yl)ethan-1-one; 2-(Bromoacetyl)thiophene 97%; 2-bromo-1-(2-thienyl)-1-ethanone; 2-(Bromoacetyl)thiophene; 2-(2-溴乙酰基)噻吩; 2-(溴乙酰基)噻吩

Database IDs

• CAS Number: 10531-41-6
• MDL Number: MFCD02677721
• PubChem SID: 162067730; 24881593
• PubChem CID: 2776372

CALCULATED PROPERTIES

• Acid pKa: 14.362038
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1666138
• LogD (pH = 7.4): 2.1666138
• Log P: 2.1666138
• Molar Refractivity: 41.0874 cm^3
• Polarizability: 15.627621 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-33 °C(lit.); 29-33°C; 29-33°C
• Flash Point: >110 °C; >110°C; >230 °F

Safety Information

• Storage Warning: Corrosive/Harmful/Lachrymatory/Moisture Sensitive/Store under Argon/Store at -20°C; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 22-34-43; 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H317; H314-H318
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-P310
• RID/ADR: UN 3261 8/PG 2
• Storage Temperature: -20°C

Product Information

• Purity: 90%; 97%
• Empirical Formula (Hill Notation): C6H5BrOS

DETAILS

Sigma Aldrich - 595594

Packaging
1, 5 g in glass bottle