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CAS No.: | 41011-01-2 |
---|---|
Name: | 3-CHLOROPHENACYL BROMIDE |
Article Data: | 86 |
Molecular Structure: | |
Formula: | C8H6BrClO |
Molecular Weight: | 233.492 |
Synonyms: | Acetophenone,2-bromo-3'-chloro- (7CI);2-Bromo-1-(3-chlorophenyl)-1-ethanone;2-Bromo-1-(3-chlorophenyl)ethanone;2-Bromo-3'-chloroacetophenone;2-Bromo-m-chloroacetophenone;m-Chlorophenacylbromide;a-Bromo-3-chloroacetophenone; |
Density: | 1.598 g/cm3 |
Melting Point: | 39 °C |
Boiling Point: | 287.9 °C at 760 mmHg |
Flash Point: | 127.9 °C |
Hazard Symbols: | C, Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36/37/39-39 |
PSA: | 17.07000 |
LogP: | 2.91760 |
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The IUPAC name of Ethanone,2-bromo-1-(3-chlorophenyl)- is 2-bromo-1-(3-chlorophenyl)ethanone. With the CAS registry number 41011-01-2, it is also named as m-Chlorophenacyl bromide. The product is lachrymatory, which should be stored in cold place. In addition, its molecular formula is C8H6BrClO and molecular weight is 233.49.
The other characteristics of Ethanone,2-bromo-1-(3-chlorophenyl)- can be summarized as: (1)ACD/LogP: 3.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.04; (4)ACD/LogD (pH 7.4): 3.04; (5)#H bond acceptors: 1; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 17.07 Å2; (9)Index of Refraction: 1.584; (10)Molar Refractivity: 48.9 cm3; (11)Molar Volume: 146 cm3; (12)Polarizability: 19.38×10-24cm3; (13)Surface Tension: 45.9 dyne/cm; (14)Density: 1.598 g/cm3; (15)Flash Point: 127.9 °C; (16)Melting Point: 39 °C; (17)Enthalpy of Vaporization: 52.71 kJ/mol; (18)Boiling Point: 287.9 °C at 760 mmHg; (19)Vapour Pressure: 0.00242 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. 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.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(CBr)c1cc(Cl)ccc1
(2)InChI: InChI=1/C8H6BrClO/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4H,5H2
(3)InChIKey: KJVRURZDIOVSSQ-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C8H6BrClO/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4H,5H2
(5)Std. InChIKey: KJVRURZDIOVSSQ-UHFFFAOYSA-N