2-bromo-1-(5-chlorothiophen-2-yl)ethan-1-one

• ChemBase ID: 40352
• Molecular Formular: C6H4BrClOS
• Molecular Mass: 239.51736
• Monoisotopic Mass: 237.88547543
• SMILES: c1(sc(cc1)Cl)C(=O)CBr
• Canonical SMILES: Clc1ccc(s1)C(=O)CBr
• InChI: InChI=1S/C6H4BrClOS/c7-3-4(9)5-1-2-6(8)10-5/h1-2H,3H2
• InChIKey: YIKFQMAUWNYCHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(5-chlorothiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(5-chlorothiophen-2-yl)ethanone
• Synonyms: 2-Bromo-1-(5-chloro-2-thienyl)-1-ethanone; 2-Bromo-1-(5-chlorothien-2-yl)ethan-1-one; 2-(Bromoacetyl)-5-chlorothiophene; 2-Bromo-1-(5-chloro-thiophen-2-yl)-ethanone

Database IDs

• CAS Number: 57731-17-6
• MDL Number: MFCD00829820
• PubChem SID: 162045115
• PubChem CID: 2063634

CALCULATED PROPERTIES

• Acid pKa: 14.279259
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9366543
• LogD (pH = 7.4): 2.9366543
• Log P: 2.9366543
• Molar Refractivity: 45.0521 cm^3
• Polarizability: 17.679071 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C; 73 - 75 °C; 73-75°C
• Hydrophobicity(logP): 2.368

Safety Information

• Storage Warning: Corrosive/Harmful/Lachrymatory/Moisture Sensitive/Keep Cold/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%