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| CAS No.: | 4701-17-1 |
|---|---|
| Name: | 5-Bromothiophene-2-carbaldehyde |
| Article Data: | 43 |
| Molecular Structure: | |
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|
| Formula: | C5H3BrOS |
| Molecular Weight: | 191.048 |
| Synonyms: | 2-Bromo-5-formylthiophene;2-Bromo-5-thiophenecarboxaldehyde;2-Formyl-5-bromothiophene;5-Bromo-2-formylthiophene;5-Bromo-2-thienylaldehyde;5-Bromo-2-thiophenaldehyde;5-Bromo-2-thiophenecarboxaldehyde;5-Bromothiophene-2-aldehyde; |
| EINECS: | 225-176-8 |
| Density: | 1.789 g/cm3 |
| Melting Point: | 104-6ºC |
| Boiling Point: | 230.687 °C at 760 mmHg |
| Flash Point: | 98.889 °C |
| Appearance: | clear yellow to brown liquid after melting |
| Hazard Symbols: |
 Xn,  Xi
|
| Risk Codes: | 36/37/38-20/21/22 |
| Safety: | 36/37/39-26-22-36 |
| PSA: | 45.31000 |
| LogP: | 2.32310 |
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Specification
The IUPAC name of 5-Bromothiophene-2-carbaldehyde is 5-bromothiophene-2-carbaldehyde. With the CAS registry number 4701-17-1, it is also named as 2-Thiophenecarboxaldehyde, 5-bromo-. The product's categories are Azoles; blocks; Bromides; Heterocycles; Aldehydes; Thiophenes & Benzothiophenes; Thiophenes & Benzothiophenes. Besides, it is clear yellow to brown liquid after melting, which should be sealed in a dark, ventilated and dry place at 0-6 °C. In addition, its molecular formula is C5H3BrOS and molecular weight is 191.05.
The other characteristics of this product can be summarized as: (1)EINECS: 225-176-8; (2)ACD/LogP: 2.57; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 2.566; (5)ACD/LogD (pH 7.4): 2.566; (6)ACD/BCF (pH 5.5): 52.485; (7)ACD/BCF (pH 7.4): 52.485; (8)ACD/KOC (pH 5.5): 592.675; (9)ACD/KOC (pH 7.4): 592.675; (10)#H bond acceptors: 1; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 1; (13)Polar Surface Area: 45.31 Å2; (14)Index of Refraction: 1.653; (15)Molar Refractivity: 39.08 cm3; (16)Molar Volume: 106.764 cm3; (17)Polarizability: 15.493×10-24cm3; (18)Surface Tension: 51.487 dyne/cm; (19)Density: 1.789 g/cm3; (20)Flash Point: 98.889 °C; (21)Enthalpy of Vaporization: 46.733 kJ/mol; (22)Boiling Point: 230.687 °C at 760 mmHg; (23)Vapour Pressure: 0.065 mmHg at 25 °C.
Preparation of 5-Bromothiophene-2-carbaldehyde: this chemical can be prepared by the reaction of N-Methylformanilide with 2-Bromothiophene. This reaction needs sodium acetate and sodium sulfate.
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Uses of 5-Bromothiophene-2-carbaldehyde: this chemical can be used in organic synthesis. Additionally, it can react with thiosemicarbazide to get 5-bromo-thiophene-2-carbaldehyde-thiosemicarbazone.
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This reaction needs ethanol and H2O by heating for 1 hour. The yield is 38 %.
When you are using this chemical, please be cautious about it as the following: it is harmful by inhalation, in contact with skin and if swallowed. Please do not breathe dust. Moreover, it irritates to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: C1=C(SC(=C1)Br)C=O
(2)InChI: InChI=1S/C5H3BrOS/c6-5-2-1-4(3-7)8-5/h1-3H
(3)InChIKey: GFBVUFQNHLUCPX-UHFFFAOYSA-N