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| CAS No.: | 16694-17-0 |
|---|---|
| Name: | 4-BROMOTHIOPHENE-3-CARBOXYLIC ACID |
| Article Data: | 32 |
| Molecular Structure: | |
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| Formula: | C5H3BrO2S |
| Molecular Weight: | 207.048 |
| Synonyms: | 3-Bromo-4-thiophenecarboxylicacid;4-Bromo-3-thiophenecarboxylic acid; |
| EINECS: | 240-739-8 |
| Density: | 1.924 g/cm3 |
| Melting Point: | 157-159℃ |
| Boiling Point: | 317.988 °C at 760 mmHg |
| Flash Point: | 146.114 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| PSA: | 65.54000 |
| LogP: | 2.20880 |
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Specification
The systematic name of this chemical is 4-bromothiophene-3-carboxylic acid. With the CAS registry number 16694-17-0 and EINECS 240-739-8, it is also named as 4-Bromo-3-thenoic acid. The product's categories are Carboxy; Organohalides; Thiophene. The formula is C5H3BrO2S and the molecular weight is 207.05.
The other characteristics of 4-Bromothiophene-3-carboxylic acid can be summarized as: (1)ACD/LogP: 1.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.14; (4)ACD/LogD (pH 7.4): -1.35; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.85; (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: 15.56×10-24 cm3; (17)Surface Tension: 62.8 dyne/cm; (18)Density: 1.923 g/cm3; (19)Flash Point: 146.1 °C; (20)Enthalpy of Vaporization: 59.06 kJ/mol; (21)Boiling Point: 318 °C at 760 mmHg; (22)Vapour Pressure: 0.000156 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:Brc1cscc1C(=O)O
2. InChI:InChI=1/C5H3BrO2S/c6-4-2-9-1-3(4)5(7)8/h1-2H,(H,7,8)
3. InChIKey:APBIZVFQQBCAAT-UHFFFAOYAA
4. Std. InChI:InChI=1S/C5H3BrO2S/c6-4-2-9-1-3(4)5(7)8/h1-2H,(H,7,8)
5. Std. InChIKey:APBIZVFQQBCAAT-UHFFFAOYSA-N