1-(1-benzothiophen-3-yl)-2-bromoethan-1-one

• ChemBase ID: 40906
• Molecular Formular: C10H7BrOS
• Molecular Mass: 255.13098
• Monoisotopic Mass: 253.94009784
• SMILES: c1(csc2c1cccc2)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1csc2c1cccc2
• InChI: InChI=1S/C10H7BrOS/c11-5-9(12)8-6-13-10-4-2-1-3-7(8)10/h1-4,6H,5H2
• InChIKey: CKHWNGWAHFLCTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzothiophen-3-yl)-2-bromoethan-1-one
• IUPAC Traditional name: 1-(1-benzothiophen-3-yl)-2-bromoethanone
• Synonyms: 1-(Benzo[b]thiophen-3-yl)-2-bromoethan-1-one; 3-(Bromoacetyl)benzo[b]thiophene 97%; 1-benzo[b]thiophen-3-yl-2-bromoethan-1-one; 1-(Benzo[b]thiophen-3-yl)-2-bromoethanone; 1-(1-Benzothiophen-3-yl)-2-bromo-1-ethanone; 1-(1-benzothiophen-3-yl)-2-bromoethan-1-one

Database IDs

• CAS Number: 26167-45-3
• MDL Number: MFCD00176410
• PubChem SID: 162045669
• PubChem CID: 2776341

CALCULATED PROPERTIES

• Acid pKa: 14.812214
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1297572
• LogD (pH = 7.4): 3.1297572
• Log P: 3.1297572
• Molar Refractivity: 57.5376 cm^3
• Polarizability: 22.890182 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140.4-140.9°C; 142 - 144 °C; 142-144°C
• Hydrophobicity(logP): 2.994

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 97%