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CAS No.: | 27746-02-7 |
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Name: | 4-BROMOPYRROLE-2-CARBOXYLIC ACID |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C5H4BrNO2 |
Molecular Weight: | 189.996 |
Synonyms: | Pyrrole-2-carboxylicacid, 4-bromo- (8CI);4-Bromo-1H-pyrrole-2-carboxylic acid;4-Bromo-2-pyrrolecarboxylic acid; |
Density: | 1.969 g/cm3 |
Melting Point: | 168-170 °C |
Boiling Point: | 393 °C at 760 mmHg |
Flash Point: | 191.5 °C |
Hazard Symbols: | Xi |
PSA: | 53.09000 |
LogP: | 1.47540 |
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The 4-Bromo-1H-pyrrole-2-carboxylic acid, with the CAS registry number 27746-02-7, is also known as 4-Bromo-2-pyrrolecarboxylic acid. It belongs to the product category of Pharmacetical. This chemical's molecular formula is C5H4BrNO2 and molecular weight is 189.99. What's more, its IUPAC name is 4-bromo-1H-pyrrole-2-carboxylic acid.
Physical properties of 4-Bromo-1H-pyrrole-2-carboxylic acid are: (1)ACD/LogP: 1.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.21; (4)ACD/LogD (pH 7.4): -1.27; (5)ACD/BCF (pH 5.5): 1; (6)ACD/KOC (pH 5.5): 6.74; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 31.23 Å2; (12)Index of Refraction: 1.652; (13)Molar Refractivity: 35.3 cm3; (14)Molar Volume: 96.4 cm3; (15)Surface Tension: 70.4 dyne/cm; (16)Density: 1.969 g/cm3; (17)Flash Point: 191.5 °C; (18)Enthalpy of Vaporization: 67.8 kJ/mol; (19)Boiling Point: 393 °C at 760 mmHg; (20)Vapour Pressure: 6.98E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=C(NC=C1Br)C(=O)O
(2)InChI: InChI=1S/C5H4BrNO2/c6-3-1-4(5(8)9)7-2-3/h1-2,7H,(H,8,9)
(3)InChIKey: YUWKEVJEMKKVGQ-UHFFFAOYSA-N