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139042-59-4

Basic Information
CAS No.: 139042-59-4
Name: Ethanone,1-(6-bromo-3-pyridinyl)-
Molecular Structure:
Molecular Structure of 139042-59-4 (Ethanone,1-(6-bromo-3-pyridinyl)-)
Formula: C7H6BrNO
Molecular Weight: 200.03
Synonyms: 1-(6-Bromopyridin-3-yl)ethanone;3-Acetyl-6-bromopyridine;5-Acetyl-2-bromopyridine;
EINECS: 625-249-8
Density: 1.534 g/cm3
Melting Point: 124-128 °C
Boiling Point: 291.3 °C at 760 mmHg
Flash Point: 130 °C
Solubility:
Appearance: light yellow to dark yellow liquid
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
Transport Information:
PSA: 29.96000
LogP: 2.04670
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  • 1-(6-BROMO-PYRIDIN-3-YL)-ETHANONE,139042-59-4

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    139042-59-4

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    139042-59-4

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  • 2-Bromo-5-acetylpyridine

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    139042-59-4

    2-Bromo-5-acetylpyridine

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Specification

The 2-Bromo-5-acetylpyridine is an organic compound with the formula C7H6BrNO. The IUPAC name of this chemical is 1-(6-bromopyridin-3-yl)ethanone. With the CAS registry number 139042-59-4, it is also named as ethanone, 1-(2-bromo-4-pyridinyl)-. The product's category is Pyridine. In addition, this chemical is used as pharmaceutical intermediate.

The other characteristics of 2-Bromo-5-acetylpyridine can be summarized as: (1)ACD/LogP: 1.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.18; (4)ACD/LogD (pH 7.4): 1.18; (5)#H bond acceptors: 2; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 29.96 Å2; (9)Index of Refraction: 1.558; (10)Molar Refractivity: 42.06 cm3; (11)Molar Volume: 130.3 cm3; (12)Polarizability: 16.67×10-24 cm3; (13)Surface Tension: 44.6 dyne/cm; (14)Enthalpy of Vaporization: 53.07 kJ/mol; (15)Vapour Pressure: 0.00196 mmHg at 25°C; (16)Rotatable Bond Count: 1; (17)Tautomer Count: 2; (18)Exact Mass: 198.963276; (19)MonoIsotopic Mass: 198.963276; (20)Topological Polar Surface Area: 30; (21)Heavy Atom Count: 10; (22)Complexity: 138.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.

People can use the following data to convert to the molecule structure.
1. SMILES:CC(=O)c1ccnc(c1)Br
2. InChI:InChI=1/C7H6BrNO/c1-5(10)6-2-3-9-7(8)4-6/h2-4H,1H3 
3. InChIKey:OCOXYYMZTJBJJN-UHFFFAOYAN
4. Std. InChI:InChI=1S/C7H6BrNO/c1-5(10)6-2-3-9-7(8)4-6/h2-4H,1H3 
5. Std. InChIKey:OCOXYYMZTJBJJN-UHFFFAOYSA-N