Benzoic acid, 3-bromo-,1,1-dimethylethyl ester supplier

Name
TERT-BUTYL-3-BROMOBENZOATE
EINECS 614-908-5
CAS No. 69038-74-0
Article Data12
CAS DataBase
Density 1.331 g/cm³
Solubility
Melting Point
Formula C₁₁H₁₃BrO₂
Boiling Point 283 °C at 760 mmHg
Molecular Weight 257.127
Flash Point 125 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-Bromobenzoicacid tert-butyl ester;NSC 338413;tert-Butyl 3-bromobenzoate;tert-Butylm-bromobenzoate;
PSA 26.30000
LogP 3.40440

Benzoic acid, 3-bromo-,1,1-dimethylethyl ester Specification

The Benzoic acid, 3-bromo-,1,1-dimethylethyl ester, with the CAS registry number 69038-74-0, is also known as 3-Bromobenzoicacid tert-butyl ester. It belongs to the product categories of Esters; Phenyls & Phenyl-Het; Aryl; Organohalides. This chemical's molecular formula is C₁₁H₁₃BrO₂ and formula weight is 257.12. What's more, its IUPAC name is tert-butyl 3-bromobenzoate.

Physical properties of Benzoic acid, 3-bromo-,1,1-dimethylethyl ester are: (1)ACD/LogP: 4.11; (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)Surface Tension: 37.2 dyne/cm; (11)Density: 1.331 g/cm³; (12)Flash Point: 125 °C; (13)Enthalpy of Vaporization: 52.19 kJ/mol; (14)Boiling Point: 283 °C at 760 mmHg; (15)Vapour Pressure: 0.00324 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C)OC(=O)C1=CC(=CC=C1)Br
(2)InChI: InChI=1S/C11H13BrO2/c1-11(2,3)14-10(13)8-5-4-6-9(12)7-8/h4-7H,1-3H3
(3)InChIKey: NPVLZVSAZXTBSR-UHFFFAOYSA-N

Product Name

TERT-BUTYL-3-BROMOBENZOATE

Benzoic acid, 3-bromo-,1,1-dimethylethyl ester Specification

Related Products

Hot Products