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

• ChemBase ID: 43176
• Molecular Formular: C7H7BrOS
• Molecular Mass: 219.09888
• Monoisotopic Mass: 217.94009784
• SMILES: C(=O)(c1sccc1)C(Br)C
• Canonical SMILES: CC(C(=O)c1cccs1)Br
• InChI: InChI=1S/C7H7BrOS/c1-5(8)7(9)6-3-2-4-10-6/h2-5H,1H3
• InChIKey: ISEXQXDJGISUKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(thiophen-2-yl)propan-1-one
• IUPAC Traditional name: 2-bromo-1-(thiophen-2-yl)propan-1-one
• Synonyms: 2-(2-Bromopropanoyl)thiophene; 2-(2-Bromo-1-oxoprop-1-yl)thiophene; 2-Bromo-1-(thien-2-yl)propan-1-one; 2-Bromo-1-(2-thienyl)-1-propanone

Database IDs

• CAS Number: 75815-46-2
• MDL Number: MFCD08443970
• PubChem SID: 162047939
• PubChem CID: 11769952

CALCULATED PROPERTIES

• Acid pKa: 14.786385
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.735378
• LogD (pH = 7.4): 2.735378
• Log P: 2.735378
• Molar Refractivity: 45.5813 cm^3
• Polarizability: 17.422436 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Condition: Store under N2 at -18°C
• Storage Warning: Harmful/Irritant/Store under Argon/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%