Benzoic acid, 2-bromo-,1,1-dimethylethyl ester supplier

Name
TERT-BUTYL-2-BROMOBENZOATE
EINECS
CAS No. 55666-42-7
Article Data18
CAS DataBase
Density 1.331 g/cm³
Solubility
Melting Point
Formula C₁₁H₁₃BrO₂
Boiling Point 280.3 °C at 760 mmHg
Molecular Weight 257.127
Flash Point 123.3 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2-Bromo-benzoic acid tert-butyl ester;
PSA 26.30000
LogP 3.40440

Benzoic acid, 2-bromo-,1,1-dimethylethyl ester Specification

The Benzoic acid, 2-bromo-,1,1-dimethylethyl ester, with the CAS registry number 55666-42-7, is also known as 2-Bromo-benzoic acid tert-butyl ester. It belongs to the product categories of Aryl; Ester; Organohalides. This chemical's molecular formula is C₁₁H₁₃BrO₂ and molecular weight is 257.12. What's more, its systematic name is called tert-Butyl 2-bromobenzoate.

Physical properties about this chemical are: (1)ACD/LogP: 3.77; (2)#of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 26.3 Å²; (7)Index of Refraction: 1.529; (8)Molar Refractivity: 59.58 cm³; (9)Molar Volume: 193 cm³; (10)Polarizability: 23.61×10^-24 cm³; (11)Surface Tension: 37.2 dyne/cm; (12)Density: 1.331 g/cm³; (13)Flash Point: 123.3 °C; (14)Enthalpy of Vaporization: 51.91 kJ/mol; (15)Boiling Point: 280.3 °C at 760 mmHg; (16)Vapour Pressure: 0.0038 mmHg at 25 °C.

Uses of Benzoic acid, 2-bromo-,1,1-dimethylethyl ester: it is used to produce other chemicals. For example, it is used to produce 4'-Methyl-biphenyl-2-carboxylic acid tert-butyl ester.

Benzoic acid, 2-bromo-,1,1-dimethylethyl ester is used to produce 4'-Methyl-biphenyl-2-carboxylic acid tert-butyl ester

The reaction needs reagents Tetrakis(triphenylphosphine)palladium, 2M aq. Sodium carbonate and solvents Toluene, Ethanol. This reaction will occur at the condition of heating for 4 hours. The yield is 95 %.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc1ccccc1C(=O)OC(C)(C)C
(2) InChI: InChI=1/C11H13BrO2/c1-11(2,3)14-10(13)8-6-4-5-7-9(8)12/h4-7H,1-3H3
(3) InChIKey: ZELNHJFYEDOWLF-UHFFFAOYAI

Product Name

TERT-BUTYL-2-BROMOBENZOATE

Benzoic acid, 2-bromo-,1,1-dimethylethyl ester Specification

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