CAS No.40706-98-7,2-Bromo-1-(3,4-difluorophenyl)ethan-1-one Suppliers

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Basic Information

Molecular Structure:
CAS No.:	40706-98-7
Name:	2-Bromo-1-(3,4-difluorophenyl)ethan-1-one
Article Data:	27

Formula:	C₈H₅BrF₂O
Molecular Weight:	235.028
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;
Density:	1.648 g/cm³
Melting Point:	28 °C
Boiling Point:	261 °C at 760 mmHg
Flash Point:	111.6 °C
Hazard Symbols:	C,F
Risk Codes:	34-36/37/38
Safety:	26-36/37/39-45
PSA:	17.07000
LogP:	2.54240

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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