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2-Hydroxy-1-(4-hydroxy-phenyl)-ethanone

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Name

2-Hydroxy-1-(4-hydroxy-phenyl)-ethanone

EINECS N/A
CAS No. 2491-39-6 Density 1.764 g/cm3
PSA 57.53000 LogP 1.67540
Solubility N/A Melting Point 128-132 °C(lit.)
Formula C8H7BrO3 Boiling Point 367.212 °C at 760 mmHg
Molecular Weight 231.046 Flash Point 175.9 °C
Transport Information UN 3261 Appearance N/A
Safety 26-36/37/39-45 Risk Codes 22-34-43
Molecular Structure Molecular Structure of 2491-39-6 (2-HYDROXY-1-(4-HYDROXY-PHENYL)-ETHANONE) Hazard Symbols CorrosiveC
Synonyms

Acetophenone,2-bromo-2',4'-dihydroxy- (7CI,8CI);1-(2,4-Dihydroxyphenyl)-2-bromoethanone;2-Bromo-2',4'-dihydroxyacetophenone;

Article Data 8

2-Hydroxy-1-(4-hydroxy-phenyl)-ethanone 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

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