Name: Methyl 4-bromonicotinate
SKU: 1043419-29-9

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Basic Information

Molecular Structure:
CAS No.:	1043419-29-9
Name:	Methyl 4-bromonicotinate

Formula:	C₇H₆BrNO₂
Molecular Weight:	216.034
Synonyms:	methyl 4-bromonicotinate;4-Bromopyridine-3-carboxylic acid methyl ester;4-Bromo-3-pyridinecarboxylic acid methyl ester;
Density:	1.58 g/cm³
Boiling Point:	251.847 °C at 760 mmHg
Flash Point:	106.113 °C
PSA:	39.19000
LogP:	1.63070

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Specification

The 3-Pyridinecarboxylicacid, 4-bromo-, methyl ester is an organic compound with the formula C₇H₆BrNO₂. The systematic name of this chemical is methyl 4-bromopyridine-3-carboxylate. With the CAS registry number 1043419-29-9, it is also named as Methyl 4-bromonicotinate.

The other characteristics of 3-Pyridinecarboxylicacid, 4-bromo-, methyl ester can be summarized as: (1)ACD/LogP: 1.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 5; (6)ACD/BCF (pH 7.4): 5; (7)ACD/KOC (pH 5.5): 117; (8)ACD/KOC (pH 7.4): 117; (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: 1.554; (14)Molar Refractivity: 43.807 cm³; (15)Molar Volume: 136.735 cm³; (16)Polarizability: 17.367×10^-24 cm³; (17)Surface Tension: 46.347 dyne/cm; (18)Density: 1.58 g/cm³; (19)Flash Point: 106.113 °C; (20)Enthalpy of Vaporization: 48.917 kJ/mol; (21)Boiling Point: 251.847 °C at 760 mmHg; (22)Vapour Pressure: 0.02 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1. SMILES:Brc1ccncc1C(=O)OC
2. InChI:InChI=1/C7H6BrNO2/c1-11-7(10)5-4-9-3-2-6(5)8/h2-4H,1H3
3. InChIKey:SZPKROSXWRBYQI-UHFFFAOYAH
4. Std. InChI:InChI=1S/C7H6BrNO2/c1-11-7(10)5-4-9-3-2-6(5)8/h2-4H,1H3
5. Std. InChIKey:SZPKROSXWRBYQI-UHFFFAOYSA-N