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2-Bromo-1-(3,4-difluorophenyl)ethan-1-one

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Name

2-Bromo-1-(3,4-difluorophenyl)ethan-1-one

EINECS N/A
CAS No. 40706-98-7 Density 1.648 g/cm3
PSA 17.07000 LogP 2.54240
Solubility N/A Melting Point 28 °C
Formula C8H5BrF2O Boiling Point 261 °C at 760 mmHg
Molecular Weight 235.028 Flash Point 111.6 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39-45 Risk Codes 34-36/37/38
Molecular Structure Molecular Structure of 40706-98-7 (2-Bromo-1-(3,4-difluorophenyl)ethan-1-one) Hazard Symbols CorrosiveC,FlammableF
Synonyms

2-Bromo-1-(3,4-difluorophenyl)ethanone;2-Bromo-3',4'-difluoroacetophenone;3,4-Difluorophenacyl bromide;a-Bromo-3',4'-difluoroacetophenone;2-Bromo-1-(3,4-difluorophenyl)ethan-1-one;

Article Data 27

2-Bromo-1-(3,4-difluorophenyl)ethan-1-one Specification

The systematic name of Ethanone,2-bromo-1-(3,4-difluorophenyl)- is 2-bromo-1-(3,4-difluorophenyl)ethanone. With the CAS registry number 40706-98-7, it is also named as 2-Bromo-3',4'-difluoroacetophenone. The product's category is Acetophenone Series. In addition, its molecular formula is C8H5BrF2O and molecular weight is 235.03.

The other characteristics of Ethanone,2-bromo-1-(3,4-difluorophenyl)- can be summarized as: (1)ACD/LogP: 2.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.26; (4)ACD/LogD (pH 7.4): 2.26; (5)ACD/BCF (pH 5.5): 30.57; (6)ACD/BCF (pH 7.4): 30.57; (7)ACD/KOC (pH 5.5): 402.52; (8)ACD/KOC (pH 7.4): 402.52; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.529; (14)Molar Refractivity: 44 cm3; (15)Molar Volume: 142.5 cm3; (16)Polarizability: 17.44×10-24cm3; (17)Surface Tension: 40.1 dyne/cm; (18)Density: 1.648 g/cm3; (19)Flash Point: 111.6 °C; (20)Melting Point: 28 °C; (21)Enthalpy of Vaporization: 49.87 kJ/mol; (22)Boiling Point: 261 °C at 760 mmHg; (23)Vapour Pressure: 0.0119 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. And it may cause burns. You should wear suitable protective clothing, gloves and eye/face protection. Moreover, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And in case of accident or if you feel unwell, please seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
(1)SMILES: Fc1ccc(C(=O)CBr)cc1F
(2)InChI: InChI=1/C8H5BrF2O/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3H,4H2
(3)InChIKey: BYIVWTZVICGYFS-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C8H5BrF2O/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3H,4H2
(5)Std. InChIKey: BYIVWTZVICGYFS-UHFFFAOYSA-N

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