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| CAS No.: | 930-96-1 |
|---|---|
| Name: | 3-Bromothiophene-2-carbaldehyde |
| Molecular Structure: | |
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| Formula: | C5H3BrOS |
| Molecular Weight: | 191.048 |
| Synonyms: | 3-Bromo-2-formylthiophene;3-Bromo-2-thiophenecarboxaldehyde;3-Bromothiophene-2-aldehyde; |
| EINECS: | -0 |
| Density: | 1.789 g/cm3 |
| Melting Point: | 25 °C |
| Boiling Point: | 250.3 °C at 760 mmHg |
| Flash Point: | 105.2 °C |
| Solubility: | Not miscible in water. |
| Hazard Symbols: |
 Xi, Xn
|
| Risk Codes: | 36/37/38-20/21/22 |
| Safety: | 26-36/37/39-22 |
| PSA: | 45.31000 |
| LogP: | 2.32310 |
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Specification
The 3-Bromo-2-thiophenecarboxaldehyde with cas registry number of 930-96-1 is sensitive to air. Both its systematic name and IUPAC name are the same which is called 3-bromothiophene-2-carbaldehyde. This chemical belongs to the following categories: azoles; blocks; bromides; thiophene & benzothiophene; functional materials; reagents for conducting polymer research.
The physical properties about this chemical are: (1)ACD/LogP: 1.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.78; (4)ACD/LogD (pH 7.4): 1.78; (5)ACD/BCF (pH 5.5): 13.3; (6)ACD/BCF (pH 7.4): 13.3; (7)ACD/KOC (pH 5.5): 221.82; (8)ACD/KOC (pH 7.4): 221.82; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.652; (13)Molar Refractivity: 39.08 cm3; (14)Molar Volume: 106.7 cm3; (15)Surface Tension: 51.4 dyne/cm; (16)Density: 1.789 g/cm3; (17)Flash Point: 105.2 °C; (18)Enthalpy of Vaporization: 48.76 kJ/mol; (19)Boiling Point: 250.3 °C at 760 mmHg; (20)Vapour Pressure: 0.0218 mmHg at 25°C ; (21)Refractive index: 1.6377.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. And it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, wear suitable protective clothing, gloves and eye/face protection during using it. And do not breathe dust. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=Cc1sccc1Br;
(2)InChI: InChI=1/C5H3BrOS/c6-4-1-2-8-5(4)3-7/h1-3H;
(3)InChIKey: BCZHCWCOQDRYGS-UHFFFAOYAK