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| CAS No.: | 20859-23-8 |
|---|---|
| Name: | (S)-2-BROMOSUCCINIC ACID |
| Article Data: | 38 |
| Molecular Structure: | |
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| Formula: | C4H5BrO4 |
| Molecular Weight: | 196.985 |
| Synonyms: | Succinic acid,bromo-, L- (8CI);(-)-Bromosuccinic acid;(S)-2-Bromobutanedioic acid;(S)-2-Bromosuccinic acid;L-a-Bromosuccinic acid;S-(-)-Bromosuccinic acid;Butanedioic acid, bromo-, (S)-;Butanedioicacid, bromo-, (2S)- (9CI); |
| Density: | 2.022 g/cm3 |
| Melting Point: | 176-179 °C |
| Boiling Point: | 255.1 °C at 760 mmHg |
| Flash Point: | 108.1 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22-36/38 |
| Safety: | 26 |
| PSA: | 74.60000 |
| LogP: | 0.30920 |
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Specification
The Butanedioic acid,2-bromo-, (2S)-, with the CAS registry number 20859-23-8, is also known as S)-(-)-Bromosuccinic acid and (S)-2-Bromosuccinic acid. This chemical's molecular formula is C4H5BrO4 and molecular weight is 196.9841. What's more, its systematic name is called (2S)-2-Bromobutanedioic acid.
Physical properties about Butanedioic acid,2-bromo-, (2S)- are: (1)ACD/LogP: 0.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.2; (4)ACD/LogD (pH 7.4): -4.14; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.558; (14)Molar Refractivity: 31.39 cm3; (15)Molar Volume: 97.3 cm3; (16)Polarizability: 12.44×10-24 cm3; (17)Surface Tension: 72.7 dyne/cm; (18)Density: 2.022 g/cm3; (19)Flash Point: 108.1 °C; (20)Enthalpy of Vaporization: 54.23 kJ/mol; (21)Boiling Point: 255.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00512 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Br[C@H](C(=O)O)CC(=O)O
(2) InChI: InChI=1/C4H5BrO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1
(3) InChIKey: QQWGVQWAEANRTK-REOHCLBHBZ