1-(5-Brom-2-fluorphenyl)ethanon supplier

Name
1-(5-BROMO-2-FLUOROPHENYL)ETHANONE
EINECS 806-758-6
CAS No. 198477-89-3
Article Data28
CAS DataBase
Density 1.535 g/cm³
Solubility Slightly soluble in water.
Melting Point 42 °C
Formula C₈H₆BrFO
Boiling Point 251.017 °C at 760 mmHg
Molecular Weight 217.037
Flash Point 105.612 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1-(5-Bromo-2-fluorophenyl)ethanone;
PSA 17.07000
LogP 2.79080

1-(5-Brom-2-fluorphenyl)ethanon Specification

The Ethanone, 1-(5-bromo-2-fluorophenyl)- is an organic compound with the formula C₈H₆BrFO. The IUPAC name of this chemical is 1-(5-bromo-2-fluorophenyl)ethanone. With the CAS registry number 198477-89-3, it is also named as 1-(5-Brom-2-fluorphenyl)ethanon. In addition, the molecular weight is 217.035043.

The other characteristics of Ethanone, 1-(5-bromo-2-fluorophenyl)- can be summarized as: (1)ACD/LogP: 2.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 37; (6)ACD/BCF (pH 7.4): 37; (7)ACD/KOC (pH 5.5): 463; (8)ACD/KOC (pH 7.4): 463; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.534; (14)Molar Refractivity: 43.965 cm³; (15)Molar Volume: 141.358 cm³; (16)Surface Tension: 37.615 dyne/cm; (17)Enthalpy of Vaporization: 48.831 kJ/mol; (18)Vapour Pressure: 0.021 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Tautomer Count: 2; (21)Exact Mass: 215.958606; (22)MonoIsotopic Mass: 215.958606; (23)Topological Polar Surface Area: 17.1; (24)Heavy Atom Count: 11; (25)Complexity: 160.

People can use the following data to convert to the molecule structure.
1. SMILES:CC(=O)c1cc(ccc1F)Br
2. InChI:InChI=1/C8H6BrFO/c1-5(11)7-4-6(9)2-3-8(7)10/h2-4H,1H3
3. InChIKey:XNRQIHIOKXQSPG-UHFFFAOYAR
4. Std. InChI:InChI=1S/C8H6BrFO/c1-5(11)7-4-6(9)2-3-8(7)10/h2-4H,1H3
5. Std. InChIKey:XNRQIHIOKXQSPG-UHFFFAOYSA-N

Product Name

1-(5-BROMO-2-FLUOROPHENYL)ETHANONE

1-(5-Brom-2-fluorphenyl)ethanon Specification

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