CAS No.41011-01-2,3-CHLOROPHENACYL BROMIDE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	41011-01-2
Name:	3-CHLOROPHENACYL BROMIDE
Article Data:	86

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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Specification

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