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CAS No.: | 7311-68-4 |
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Name: | 4,5-DIBROMOTHIOPHENE-2-CARBOXYLIC ACID, 98+% |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C5H2Br2O2S |
Molecular Weight: | 285.944 |
Synonyms: | 4,5-Dibromo-thiophen-2-carboxylic acid; |
Density: | 2.309 g/cm3 |
Melting Point: | 215-220°C |
Boiling Point: | 350.015 °C at 760 mmHg |
Flash Point: | 165.484 °C |
Hazard Symbols: | Xn |
Risk Codes: | 22 |
PSA: | 65.54000 |
LogP: | 2.97130 |
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The 2-Thiophenecarboxylic acid, 3,5-dibromo-, with the CAS registry number 7311-68-4, is also known as 4,5-Dibromo-thiophen-2-carboxylic acid. This chemical's molecular formula is C5H2Br2O2S and molecular weight is 285.94. What's more, both its IUPAC name and systematic name are the same which is called 3,5-Dibromothiophene-2-carboxylic acid.
Physical properties about 2-Thiophenecarboxylic acid, 3,5-dibromo- are: (1)ACD/LogP: 2.628; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.14; (4)ACD/LogD (pH 7.4): -0.50; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 2.06; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 65.54 Å2; (13)Index of Refraction: 1.683; (14)Molar Refractivity: 46.948 cm3; (15)Molar Volume: 123.812 cm3; (16)Polarizability: 18.611×10-24cm3; (17)Surface Tension: 66.49 dyne/cm; (18)Density: 2.309 g/cm3; (19)Flash Point: 165.484 °C; (20)Enthalpy of Vaporization: 62.744 kJ/mol; (21)Boiling Point: 350.015 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1sc(Br)cc1Br
(2) InChI: InChI=1S/C5H2Br2O2S/c6-2-1-3(7)10-4(2)5(8)9/h1H,(H,8,9)
(3) InChIKey: YWOSIPRAZKDEIL-UHFFFAOYSA-N