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CAS No.: | 30186-18-6 |
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Name: | 4-Bromo-2-Hydroxyacetophenone |
Article Data: | 45 |
Molecular Structure: | |
Formula: | C8H7BrO2 |
Molecular Weight: | 215.046 |
Synonyms: | Acetophenone,4'-bromo-2'-hydroxy- (6CI,7CI,8CI);1-(4-Bromo-2-hydroxyphenyl)ethanone;2'-Hydroxy-4'-bromoacetophenone;4'-Bromo-2'-hydroxyacetophenone; |
EINECS: | 1533716-785-6 |
Density: | 1.586 g/cm3 |
Melting Point: | 40.0 to 44.0 °C |
Boiling Point: | 287.768 °C at 760 mmHg |
Flash Point: | 127.838 °C |
Solubility: | Slightly soluble in water. |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 37.30000 |
LogP: | 2.35730 |
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The 4-Bromo-2-Hydroxyacetophenone with the CAS number 30186-18-6 is also called Ethanone,1-(4-bromo-2-hydroxyphenyl)-. The IUPAC name is 1-(4-bromo-2-hydroxyphenyl)ethanone. Its molecular formula is C8H7BrO2. The product category is Aromatic Acetophenones & Derivatives (substituted). This chemical is irritant. While using this chemical, you should be very cautious.
The properties of the chemical are: (1)ACD/LogP: 2.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 49; (6)ACD/BCF (pH 7.4): 49; (7)ACD/KOC (pH 5.5): 567; (8)ACD/KOC (pH 7.4): 558; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 37.3 Å2; (13)Index of Refraction: 1.592; (14)Molar Refractivity: 45.853 cm3; (15)Molar Volume: 135.578 cm3; (16)Polarizability: 18.177×10-24cm3; (17)Surface Tension: 48.596 dyne/cm; (18)Enthalpy of Vaporization: 54.81 kJ/mol; (19)Vapour Pressure: 0.001 mmHg at 25°C.
Uses: This chemical can react with hydrogen cyanide; copper(1+) salt to prepare 3-hydroxy-4-acetylbenzoic acid. This reaction needs solvent dimethylformamide at heating condition. The reaction time is 3.0 hours. The yield is 79%.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)c1ccc(cc1O)Br
(2)InChI: InChI=1/C8H7BrO2/c1-5(10)7-3-2-6(9)4-8(7)11/h2-4,11H,1H3
(3)InChIKey: LQCMMXGKEGWUIM-UHFFFAOYAN