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CAS No.: | 433267-55-1 |
---|---|
Name: | Ethyl 4-bromo-1H-pyrrole-2-carboxylate |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C7H8BrNO2 |
Molecular Weight: | 218.05 |
Synonyms: | 1H-Pyrrole-2-carboxylic acid, 4-bromo-, ethyl ester; |
Density: | 1.576 g/cm3 |
Melting Point: | 58-63°C |
Boiling Point: | 301.7 °C at 760 mmHg |
Flash Point: | 136.3 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36/37 |
PSA: | 42.09000 |
LogP: | 1.95390 |
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The Ethyl 4-bromo-1H-pyrrole-2-carboxylate, with the CAS registry number 433267-55-1, is also known as 1H-Pyrrole-2-carboxylic acid, 4-bromo-, ethyl ester. This chemical's molecular formula is C7H8BrNO2 and molecular weight is 218.05. What's more, its systematic name is Ethyl 4-bromo-1H-pyrrole-2-carboxylate.
Physical properties about Ethyl 4-bromo-1H-pyrrole-2-carboxylate are: (1)ACD/LogP: 2.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.41; (4)ACD/LogD (pH 7.4): 2.41; (5)ACD/BCF (pH 5.5): 39.98; (6)ACD/BCF (pH 7.4): 39.98; (7)ACD/KOC (pH 5.5): 487.8; (8)ACD/KOC (pH 7.4): 487.8; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 31.23 Å2; (13)Index of Refraction: 1.56; (14)Molar Refractivity: 44.78 cm3; (15)Molar Volume: 138.3 cm3; (16)Polarizability: 17.75×10-24 cm3; (17)Surface Tension: 46.8 dyne/cm; (18)Density: 1.576 g/cm3; (19)Flash Point: 136.3 °C; (20)Enthalpy of Vaporization: 54.19 kJ/mol; (21)Boiling Point: 301.7 °C at 760 mmHg; (22)Vapour Pressure: 0.00103 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)c1cc(Br)cn1
(2) InChI: InChI=1/C7H8BrNO2/c1-2-11-7(10)6-3-5(8)4-9-6/h3-4,9H,2H2,1H3
(3) InChIKey: ZNKYCJKUHXQUJQ-UHFFFAOYAB