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| CAS No.: | 7311-64-0 |
|---|---|
| Name: | 3-Bromothiophene-2-carboxylic acid |
| Article Data: | 21 |
| Molecular Structure: | |
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| Formula: | C5H3BrO2S |
| Molecular Weight: | 207.048 |
| Synonyms: | BUTTPARK 97\04-30;3-BROMO-2-THIOPHENECARBOXYLIC ACID;3-BROMOTHIOPHENE-2-CARBOXYLIC ACID;RARECHEM AL BO 2385;3-Bromothiophene-2-carboxylic acid ,98%;3-Bromothiophene-2-carboxylic acid 98%;3-Bromothiophene-2-c;3-BroMothiophene-2-carboxylic acid3 |
| EINECS: | -0 |
| Density: | 1.923 g/cm3 |
| Melting Point: | 197-201 °C |
| Boiling Point: | 318 °C at 760 mmHg |
| Flash Point: | 146.1 °C |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 43-36/37/38 |
| Safety: | 36/37-37/39-26 |
| PSA: | 65.54000 |
| LogP: | 2.20880 |
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Specification
The IUPAC name of 2-Thiophenecarboxylicacid, 3-bromo- is 3-bromothiophene-2-carboxylic acid. With the CAS registry number 7311-64-0, it is also named as 3-Bromo-2-thiophenecarboxylic acid. The product's categories are Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Carboxylic Acids; Thiophenes & Benzothiophenes; Carboxylic Acids; Thiophenes & Benzothiophenes; Halogenated Heterocycles; Heterocyclic Building Blocks; Thiophenes; Thiophenes Building Blocks. Besides, it is white to light yellow crystal powder, which should be sealed in a cool and dry place. In addition, its molecular formula is C5H3BrO2S and molecular weight is 207.04.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.54; (4)ACD/LogD (pH 7.4): -1.34; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.07; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 54.54 Å2; (13)Index of Refraction: 1.65; (14)Molar Refractivity: 39.25 cm3; (15)Molar Volume: 107.6 cm3; (16)Polarizability: 15.56×10-24cm3; (17)Surface Tension: 62.8 dyne/cm; (18)Density: 1.923 g/cm3; (19)Flash Point: 146.1 °C; (20)Melting point: 197-201 °C; (21)Enthalpy of Vaporization: 59.06 kJ/mol; (22)Boiling Point: 318 °C at 760 mmHg; (23)Vapour Pressure: 0.000156 mmHg at 25 °C.
Preparation of 2-Thiophenecarboxylicacid, 3-bromo-: this chemical can be prepared by 3-bromo-thiophene-2-carboxylic acid methyl ester.
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This reaction needs 1N NaOH and ethanol by heating for 30 min. The yield is 100 %.
Uses of 2-Thiophenecarboxylicacid, 3-bromo-: it can react with (13C)Kohlendioxid to get (3-13CO)-2,3-thiophenedicarboxylic acid.
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This reaction needs n-BuLi, hexane and diethyl ether at temperature of -70 °C for 15 min. The yield is 53 %.
When you are using this chemical, please be cautious about it as the following: it irritates to eyes, respiratory system and skin. It also may cause sensitization by skin contact. 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=CSC(=C1Br)C(=O)O
(2)InChI: InChI=1S/C5H3BrO2S/c6-3-1-2-9-4(3)5(7)8/h1-2H,(H,7,8)
(3)InChIKey: VQQLWBUTTMNMFT-UHFFFAOYSA-N