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CAS No.: | 177480-81-8 |
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Name: | 4-BROMO-2-CHLORO-5-FLUOROBENZOIC ACID |
Molecular Structure: | |
Formula: | C7H3BrClFO2 |
Molecular Weight: | 253.455 |
Synonyms: | 4-Bromo-2-chloro-5-fluorobenzoicacid;4-Bromo-2-chloro-5-fluorobenzoic acid;4-bromo-2-chloro-5-fluorobenzoic acid; |
Density: | 1.887 g/cm3 |
Boiling Point: | 314.482 °C at 760 mmHg |
Flash Point: | 143.994 °C |
Hazard Symbols: | Xi |
Risk Codes: | Xi:Irritant; "> Xi:Irritant; |
PSA: | 37.30000 |
LogP: | 2.93980 |
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The Benzoic acid,4-bromo-2-chloro-5-fluoro-, with the CAS registry number 177480-81-8, has the systematic name of 4-bromo-2-chloro-5-fluorobenzoic acid. And the molecular formula of this chemical is C7H3BrClFO2. It is a kind of irritant chemical, and belongs to the product category of Benzoic acid.
The physical properties of Benzoic acid,4-bromo-2-chloro-5-fluoro- are as following: (1)ACD/LogP: 3.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.21; (4)ACD/LogD (pH 7.4): -0.06; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.5; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.597; (14)Molar Refractivity: 45.76 cm3; (15)Molar Volume: 134.3 cm3; (16)Polarizability: 18.14×10-24cm3; (17)Surface Tension: 53.2 dyne/cm; (18)Density: 1.887 g/cm3; (19)Flash Point: 144 °C; (20)Enthalpy of Vaporization: 58.66 kJ/mol; (21)Boiling Point: 314.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000197 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1cc(C(=O)O)c(Cl)cc1Br
(2)InChI: InChI=1/C7H3BrClFO2/c8-4-2-5(9)3(7(11)12)1-6(4)10/h1-2H,(H,11,12)
(3)InChIKey: TZFKKLGCVKORLS-UHFFFAOYAK