-
Name
3-BROMOISONICOTINIC ACID METHYL ESTER
- EINECS
- CAS No. 59786-31-1
- Article Data13
- CAS DataBase
- Density 1.579 g/cm3
- Solubility
- Melting Point
- Formula C7H6BrNO2
- Boiling Point 246.7 °C at 760 mmHg
- Molecular Weight 216.034
- Flash Point 103 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
-
Hazard Symbols
Xi
- Synonyms 3-Bromoisonicotinicacid methyl ester;3-Bromopyridine-4-carboxylic acid methyl ester;Methyl3-bromoisonicotinate;Methyl 3-bromopyridine-4-carboxylate;
- PSA 39.19000
- LogP 1.63070
Methyl 3-bromoisonicotinate Specification
The 4-Pyridinecarboxylicacid, 3-bromo-, methyl ester, with the CAS registry number of 59786-31-1, is also known as 3-Bromoisonicotinic acid methyl ester. It belongs to the product categories of Blocks; Bromides; Carboxes; Pyridines; Building Blocks; Pyridine. This chemical's molecular formula is C7H6BrNO2 and molecular weight is 216.03. What's more, its systematic name is called Methyl 3-bromopyridine-4-carboxylate.
Physical properties about 4-Pyridinecarboxylicacid, 3-bromo-, methyl ester are: (1)ACD/LogP: 1.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.49; (4)ACD/LogD (pH 7.4): 1.49; (5)ACD/BCF (pH 5.5): 7.95; (6)ACD/BCF (pH 7.4): 7.95; (7)ACD/KOC (pH 5.5): 153.49; (8)ACD/KOC (pH 7.4): 153.49; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 39.19 Å2; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 43.8 cm3; (15)Molar Volume: 136.7 cm3; (16)Surface Tension: 46.3 dyne/cm; (17)Density: 1.579 g/cm3; (18)Flash Point: 103 °C; (19)Enthalpy of Vaporization: 48.38 kJ/mol; (20)Boiling Point: 246.7 °C at 760 mmHg; (21)Vapour Pressure: 0.0267 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)c1ccncc1Br
(2) InChI: InChI=1/C7H6BrNO2/c1-11-7(10)5-2-3-9-4-6(5)8/h2-4H,1H3
(3) InChIKey: FASOJOLGUAUEPU-UHFFFAOYAJ
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