CAS No.794465-45-5,3-BROMO-5-TERT-BUTYL-BENZOIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	794465-45-5
Name:	3-BROMO-5-TERT-BUTYL-BENZOIC ACID

Formula:	C₁₁H₁₃BrO₂
Molecular Weight:	257.127
Synonyms:	3-Bromo-5-tert-butyl-benzoic acid;
Density:	1.391 g/cm³
Boiling Point:	320.774 °C at 760 mmHg
Flash Point:	147.799 °C
PSA:	37.30000
LogP:	3.44480

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Specification

The 3-Bromo-5-tert-butylbenzoic acid, with the CAS registry number 794465-45-5, is also known as 3-Bromo-5-tert-butyl-benzoic acid. This chemical's molecular formula is C₁₁H₁₃BrO₂ and molecular weight is 257.12. What's more, its IUPAC name is 3-Bromo-5-tert-butylbenzoic acid.

Physical properties about 3-Bromo-5-tert-butylbenzoic acid are: (1)ACD/LogP: 5.07; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.484; (4)ACD/LogD (pH 7.4): 2.086; (5)ACD/BCF (pH 5.5): 108.904; (6)ACD/BCF (pH 7.4): 4.349; (7)ACD/KOC (pH 5.5): 353.664; (8)ACD/KOC (pH 7.4): 14.122; (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: 1.554; (14)Molar Refractivity: 59.26 cm³; (15)Molar Volume: 184.835 cm³; (16)Polarizability: 23.493×10^-24 cm³; (17)Surface Tension: 41.078 dyne/cm; (18)Density: 1.391 g/cm³; (19)Flash Point: 147.799 °C; (20)Enthalpy of Vaporization: 59.381 kJ/mol; (21)Boiling Point: 320.774 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CC(C)(C)c1cc(cc(c1)Br)C(=O)O
(2) InChI: InChI=1/C11H13BrO2/c1-11(2,3)8-4-7(10(13)14)5-9(12)6-8/h4-6H,1-3H3,(H,13,14)
(3) InChIKey: JWIWYJFPAQCUGT-UHFFFAOYAC