1-(5-bromothiophen-2-yl)ethan-1-one

• ChemBase ID: 7600
• Molecular Formular: C6H5BrOS
• Molecular Mass: 205.0723
• Monoisotopic Mass: 203.92444778
• SMILES: c1cc(sc1C(=O)C)Br
• Canonical SMILES: CC(=O)c1ccc(s1)Br
• InChI: InChI=1S/C6H5BrOS/c1-4(8)5-2-3-6(7)9-5/h2-3H,1H3
• InChIKey: IGBZCOWXSCWSHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromothiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-bromothiophen-2-yl)ethanone
• Synonyms: 5-Bromo-2-thienyl methyl ketone; 2-Acetyl-5-bromothiophene; 2-ACETYL-5-BROMO-THIOPHENE; 2-Acetyl-5-bromothiophene; 1-(5-bromothiophen-2-yl)ethanone; 1-(5-bromothiophen-2-yl)ethan-1-one; 5-溴-2-噻吩基甲基酮; 2-乙酰基-5-溴噻吩

Database IDs

• CAS Number: 5370-25-2
• EC Number: 226-363-7
• MDL Number: MFCD00014528
• Beilstein Number: 113949
• PubChem SID: 24859809; 160970907
• PubChem CID: 79335

CALCULATED PROPERTIES

• Acid pKa: 14.826642
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3785233
• LogD (pH = 7.4): 2.3785233
• Log P: 2.3785233
• Molar Refractivity: 40.1334 cm^3
• Polarizability: 15.746966 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-96°C; 94 - 96°C; 94-95°C; 94-96 °C(lit.)
• Boiling Point: 103 °C/4 mmHg(lit.); 103°C/4mm; 103°C/4mm
• Hydrophobicity(logP): 2.265

Safety Information

• Storage Warning: IRRITANT, LIGHT SENSITIVE; Light Sensitive
• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H312-H332-H315-H319
• GHS Precautionary statements: P261-P280-P305+P351+P338-P302+P352-P321-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 99%
• Empirical Formula (Hill Notation): C6H5BrOS

DETAILS

MP Biomedicals - 05212541

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 329738

Packaging
5, 25 g in glass bottle