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CAS No.: | 1666-28-0 |
---|---|
Name: | 4-Bromo-2-hydroxybenzoic acid |
Article Data: | 16 |
Molecular Structure: | |
Formula: | C7H5BrO3 |
Molecular Weight: | 217.019 |
Synonyms: | Salicylicacid, 4-bromo- (6CI,7CI,8CI);2-Hydroxy-4-bromobenzoic acid;NSC 109120;Benzoic acid, 4-bromo-2-hydroxy-;Salicylic acid, 4-bromo-;4-Bromo-2-hydroxybenzoic acid; |
EINECS: | 624-267-3 |
Density: | 1.861 g/cm3 |
Melting Point: | 164-165 °C |
Boiling Point: | 330.2 °C at 760 mmHg |
Flash Point: | 153.5 °C |
Hazard Symbols: | Xi |
Risk Codes: | Xi:Irritant; "> Xi:Irritant; |
Safety: | 22-24/25 |
PSA: | 57.53000 |
LogP: | 1.85290 |
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1.Introduction of 4-Bromo-2-hydroxybenzoic acid
The Benzoicacid, 4-bromo-2-hydroxy-, with the CAS registry number 1666-28-0, has the systematic name of 4-bromo-2-hydroxybenzoic acid. It belongs to the following product categories: Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic acid; Acids & Esters; Bromine Compounds. And the molecular formula of this chemical is C7H5BrO3. What's more, while dealing with this chemical, you should not breathe dust and then try to avoid contacting with skin and eyes.
2. Properties of 4-Bromo-2-hydroxybenzoic acid
(1)ACD/LogP: 3.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.34; (4)ACD/LogD (pH 7.4): 0.25; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.47; (8)ACD/KOC (pH 7.4): 1.2; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.654; (14)Molar Refractivity: 42.75 cm3; (15)Molar Volume: 116.5 cm3; (16)Polarizability: 16.94×10-24cm3; (17)Surface Tension: 68.1 dyne/cm; (18)Density: 1.861 g/cm3; (19)Flash Point: 153.5 °C; (20)Enthalpy of Vaporization: 60.46 kJ/mol; (21)Boiling Point: 330.2 °C at 760 mmHg; (22)Vapour Pressure: 6.78E-05 mmHg at 25°C.
3.Structure descriptors of 4-Bromo-2-hydroxybenzoic acid
(1)SMILES: O=C(O)c1c(O)cc(Br)cc1
(2)InChI: InChI=1/C7H5BrO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)
(3)InChIKey: FYAKLZKQJDBBKW-UHFFFAOYAQ