CAS No.2491-39-6,2-HYDROXY-1-(4-HYDROXY-PHENYL)-ETHANONE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	2491-39-6
Name:	2-HYDROXY-1-(4-HYDROXY-PHENYL)-ETHANONE
Article Data:	8

Formula:	C₈H₇BrO₃
Molecular Weight:	231.046
Synonyms:	Acetophenone,2-bromo-2',4'-dihydroxy- (7CI,8CI);1-(2,4-Dihydroxyphenyl)-2-bromoethanone;2-Bromo-2',4'-dihydroxyacetophenone;
Density:	1.764 g/cm³
Melting Point:	128-132 °C(lit.)
Boiling Point:	367.212 °C at 760 mmHg
Flash Point:	175.9 °C
Hazard Symbols:	C
Risk Codes:	22-34-43
Safety:	26-36/37/39-45
Transport Information:	UN 3261
PSA:	57.53000
LogP:	1.67540

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Specification

The IUPAC name of Ethanone,2-bromo-1-(2,4-dihydroxyphenyl)- is 2-bromo-1-(2,4-dihydroxyphenyl)ethanone. With the CAS registry number 2491-39-6, it is also named as 1-(2,4-Dihydroxyphenyl)-2-bromoethanone. The product's categories are Pharmacetical; API Intermediates; C7 to C8; Carbonyl Compounds; Ketones. In addition, its molecular formula is C₈H₇BrO₃ and molecular weight is 231.04.

The other characteristics of Ethanone,2-bromo-1-(2,4-dihydroxyphenyl)- can be summarized as: (1)ACD/LogP: 2.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.25; (4)ACD/LogD (pH 7.4): 1.76; (5)ACD/BCF (pH 5.5): 30.18; (6)ACD/BCF (pH 7.4): 9.65; (7)ACD/KOC (pH 5.5): 395.9; (8)ACD/KOC (pH 7.4): 126.6; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.649; (14)Molar Refractivity: 47.77 cm³; (15)Molar Volume: 131 cm³; (16)Polarizability: 18.93×10^-24cm³; (17)Surface Tension: 66.8 dyne/cm; (18)Density: 1.763 g/cm³; (19)Flash Point: 175.9 °C; (20)Melting Point: 128-132 °C; (21)Enthalpy of Vaporization: 63.78 kJ/mol; (22)Boiling Point: 367.2 °C at 760 mmHg; (23)Vapour Pressure: 6.56E-06 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: it is harmful if swallowed. It also may cause sensitization by skin contact. You should wear suitable protective clothing, gloves and eye / face protection. And in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. Moreover, this chemical may cause burns. 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: O=C(c1ccc(O)cc1O)CBr
(2)InChI: InChI=1/C8H7BrO3/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3,10-11H,4H2
(3)InChIKey: RAULLGKGLGXMOM-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C8H7BrO3/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3,10-11H,4H2
(5)Std. InChIKey: RAULLGKGLGXMOM-UHFFFAOYSA-N