| Identification | Back Directory | [Name]
4-BROMO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID | [CAS]
5194-37-6 | [Synonyms]
4-Bromobenzothiophene-2-carboxylic acid
4-Bromobenzo[b]thiophene-2-carboxylicaci
4-BROMO-1-BENZOTHIOPHENE-2-CARBOXYLIC ACID
4-BROMO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID
Benzo[b]thiophene-2-carboxylic acid, 4-bromo- | [EINECS(EC#)]
1592732-453-0 | [Molecular Formula]
C9H5BrO2S | [MDL Number]
MFCD03407342 | [MOL File]
5194-37-6.mol | [Molecular Weight]
257.1 |
| Chemical Properties | Back Directory | [Melting point ]
265 | [Boiling point ]
429.7±25.0 °C(Predicted) | [density ]
1.813±0.06 g/cm3(Predicted) | [storage temp. ]
Keep in dark place,Sealed in dry,2-8°C | [form ]
powder | [pka]
3.27±0.30(Predicted) | [color ]
White | [InChI]
InChI=1S/C9H5BrO2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H,11,12) | [InChIKey]
LAYNZUFIYSYHIV-UHFFFAOYSA-N | [SMILES]
C12=CC=CC(Br)=C1C=C(C(O)=O)S2 |
| Hazard Information | Back Directory | [Synthesis]
Step 3: (0367) To a 500 mL single neck flask was added ethyl 4-bromo-1-benzothiophene-2-carboxylate (20 g, 70.4 mmol), tetrahydrofuran (120 mL) and water (100 mL). Aqueous 4 N sodium hydroxide (40 mL) was added slowly with stirring, followed by heating the reaction mixture to 70 °C with continuous stirring for 1 hour. After completion of the reaction, the reaction mixture was extracted with ethyl acetate (70 mL x 2). The pH of the aqueous phase was adjusted to 12 with concentrated hydrochloric acid and the precipitated solid was filtered and dried to give 4-bromobenzo[b]thiophene-2-carboxylic acid (16 g, yield: 88%). | [References]
[1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1984, vol. 23, # 1, p. 38 - 41
[2] Patent: US2017/158680, 2017, A1. Location in patent: Paragraph 0361; 0366; 0367 |
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