3-Bromo-5-(trifluoromethoxy)benzoic acid supplier

Name
3-Bromo-5-(trifluoromethoxy)Benzoicacid
EINECS
CAS No. 453565-90-7
Article Data1
CAS DataBase
Density 1.797 g/cm³
Solubility
Melting Point 87-89℃
Formula C₈H₄BrF₃O₃
Boiling Point 290.6 °C at 760 mmHg
Molecular Weight 285.017
Flash Point 129.6 °C
Transport Information
Appearance
Safety
Risk Codes Xi:;
Molecular Structure
Hazard Symbols Xi
Synonyms 3-Bromo-5-trifluoromethoxybenzoicacid;
PSA 46.53000
LogP 3.04590

3-Bromo-5-(trifluoromethoxy)benzoic acid Specification

The IUPAC name of 3-Bromo-5-(trifluoromethoxy)benzoic acid is 3-bromo-5-(trifluoromethoxy)benzoic acid. With the CAS registry number 453565-90-7, it is also named as Benzoic acid,3-bromo-5-(trifluoromethoxy)-. In addition, its molecular formula is C₈H₄BrF₃O₃ and its molecular weight is 285.01477.

The other characteristics of 3-Bromo-5-(trifluoromethoxy)benzoic acid can be summarized as: (1)ACD/LogP: 3.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.95; (4)ACD/LogD (pH 7.4): 0.9; (5)ACD/BCF (pH 5.5): 5.84; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 32.46; (8)ACD/KOC (pH 7.4): 2.88; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.517; (14)Molar Refractivity: 48 cm³; (15)Molar Volume: 158.5 cm³; (16)Polarizability: 19.03×10^-24cm³; (17)Surface Tension: 40.5 dyne/cm; (18)Density: 1.797 g/cm³; (19)Flash Point: 129.6 °C; (20)Enthalpy of Vaporization: 55.98 kJ/mol; (21)Boiling Point: 290.6 °C at 760 mmHg; (22)Vapour Pressure: 0.000941 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Brc1cc(cc(OC(F)(F)F)c1)C(=O)O
(2)InChI: InChI=1/C8H4BrF3O3/c9-5-1-4(7(13)14)2-6(3-5)15-8(10,11)12/h1-3H,(H,13,14)
(3)InChIKey: OYWFMHKHBDYTKB-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C8H4BrF3O3/c9-5-1-4(7(13)14)2-6(3-5)15-8(10,11)12/h1-3H,(H,13,14)
(5)Std. InChIKey: OYWFMHKHBDYTKB-UHFFFAOYSA-N

Product Name

3-Bromo-5-(trifluoromethoxy)Benzoicacid

3-Bromo-5-(trifluoromethoxy)benzoic acid Specification

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