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2-Butenoic acid,2,3-dibromo-4-oxo-

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Name

2-Butenoic acid,2,3-dibromo-4-oxo-

EINECS N/A
CAS No. 21577-50-4 Density 2.43 g/cm3
PSA 54.37000 LogP 1.27130
Solubility N/A Melting Point N/A
Formula C4H2Br2O3 Boiling Point 321.8 °C at 760 mmHg
Molecular Weight 257.866 Flash Point 148.4 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 21577-50-4 (2,3-dibromo-4-oxo-but-2-enoic acid) Hazard Symbols N/A
Synonyms

Acrylicacid, 2,3-dibromo-3-formyl- (8CI);NSC 193417;a,b-Dibromo-b-formylacrylicacid;b-Formyl-a,b-dibromoacrylic acid;

 

2-Butenoic acid,2,3-dibromo-4-oxo- Specification

The 2-Butenoic acid, 2, 3-dibromo-4-oxo-, with the CAS registry number 21577-50-4, is also known as 2, 3-Dibromo-4-oxo-but-2-enoic acid. This chemical's molecular formula is C4H2Br2O3 and molecular weight is 257.8649. What's more, its IUPAC name is 2, 3-Dibromo-4-oxobut-2-enoic acid. In addition, 2-Butenoic acid, 2, 3-dibromo-4-oxo- can be obtained by Furoic acid or Furfuraldehyde. Besides, it can be used as synthetic organic intermediates to produce sulfa drugs.

Physical properties about 2-Butenoic acid, 2, 3-dibromo-4-oxo- are: (1)ACD/LogP: 0.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.18; (4)ACD/LogD (pH 7.4): -3.23; (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: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.625; (14)Molar Refractivity: 37.53 cm3; (15)Molar Volume: 106 cm3; (16)Polarizability: 14.88×10-24 cm3; (17)Surface Tension: 69 dyne/cm; (18)Density: 2.43 g/cm3; (19)Flash Point: 148.4 °C; (20)Enthalpy of Vaporization: 61.97 kJ/mol; (21)Boiling Point: 321.8 °C at 760 mmHg; (22)Vapour Pressure: 5.99E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: BrC(C=O)=C(Br)C(=O)O
(2) InChI: InChI=1/C4H2Br2O3/c5-2(1-7)3(6)4(8)9/h1H,(H,8,9)
(3) InChIKey: NCNYEGJDGNOYJX-UHFFFAOYAS

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