-
Name
1H-Pyrrole-1,2-dicarboxylic acid, 5-bromo-, 1-(1,1-dimethylethyl) ester
- EINECS
- CAS No. 117657-41-7
- Article Data2
- CAS DataBase
- Density 1.53 g/cm3
- Solubility
- Melting Point
- Formula C10H12BrNO4
- Boiling Point 395.145 °C at 760 mmHg
- Molecular Weight 290.114
- Flash Point 192.777 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 1-(tert-butoxycarbonyl)-5-bromo-1H-pyrrole-2-carboxylic acid;
- PSA 68.53000
- LogP 2.73200
1H-Pyrrole-1,2-dicarboxylicacid, 5-bromo-, 1-(1,1-dimethylethyl) ester Specification
The 1H-Pyrrole-1,2-dicarboxylicacid, 5-bromo-, 1-(1,1-dimethylethyl) ester, with the CAS registry number 117657-41-7, is also known as 1-(tert-butoxycarbonyl)-5-bromo-1H-pyrrole-2-carboxylic acid. It belongs to the product category of Classes of API intermediates. This chemical's molecular formula is C10H12BrNO4 and molecular weight is 290.11. What's more, its systematic name is 5-bromo-1-tert-butoxycarbonyl-pyrrole-2-carboxylic acid.
Physical properties of 1H-Pyrrole-1,2-dicarboxylicacid, 5-bromo-, 1-(1,1-dimethylethyl) ester are: (1)ACD/LogP: 3.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.688; (4)ACD/LogD (pH 7.4): 0.373; (5)ACD/BCF (pH 5.5): 4.401; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 32.899; (8)ACD/KOC (pH 7.4): 1.592; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 68.53 Å2; (13)Index of Refraction: 1.562; (14)Molar Refractivity: 61.515 cm3; (15)Molar Volume: 189.57 cm3; (16)Polarizability: 24.386×10-24 cm3; (17)Surface Tension: 45.303 dyne/cm; (18)Density: 1.53 g/cm3; (19)Flash Point: 192.777 °C; (20)Enthalpy of Vaporization: 68.052 kJ/mol; (21)Boiling Point: 395.145 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)n1c(ccc1Br)C(=O)O
(2)InChI: InChI=1/C10H12BrNO4/c1-10(2,3)16-9(15)12-6(8(13)14)4-5-7(12)11/h4-5H,1-3H3,(H,13,14)
(3)InChIKey: HSYPLGOVUSKXRC-UHFFFAOYAT
Related Products
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- 1H-Pyrrole-1,2-dicarboxylicacid, 5-bromo-, 1-(1,1-dimethylethyl) ester
- 1H-Pyrrole-1-aceticacid
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- 1H-Pyrrole-1-aceticacid, 2-[4,5-bis(4-methoxyphenyl)-2-thiazolyl]-, 1-ethylpropyl ester
- 1H-Pyrrole-1-aceticacid, 2-[4,5-bis(4-methoxyphenyl)-2-thiazolyl]-, 1-methylbutyl ester
- 1H-Pyrrole-1-aceticacid, 2-[4,5-bis(4-methoxyphenyl)-2-thiazolyl]-, 1-methylpropyl ester
- 1H-Pyrrole-1-aceticacid, 2-[4,5-bis(4-methoxyphenyl)-2-thiazolyl]-, 2,2-dimethylpropyl ester
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