Benzoic acid,4-bromo-2-nitro-, 1,1-dimethylethyl ester supplier

Name
tert-Butyl 4-bromo-2-nitrobenzoate
EINECS
CAS No. 890315-72-7
Article Data4
CAS DataBase
Density 1.474 g/cm³
Solubility
Melting Point
Formula C₁₁H₁₂BrNO₄
Boiling Point 353.5 °C at 760 mmHg
Molecular Weight 302.125
Flash Point 167.6 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms tert-Butyl4-bromo-2-nitrobenzoate;
PSA 72.12000
LogP 3.83580

Benzoic acid,4-bromo-2-nitro-, 1,1-dimethylethyl ester Specification

The Benzoic acid,4-bromo-2-nitro-, 1,1-dimethylethyl ester, with CAS registry number 890315-72-7, belongs to the following product categories: (1)Blocks; (2)Bromides; (3)Carboxes. It has the systematic name of tert-butyl 4-bromo-2-nitro-benzoate. And the chemical formula of this chemical is C₁₁H₁₂BrNO₄.

Physical properties of Benzoic acid,4-bromo-2-nitro-, 1,1-dimethylethyl ester: (1)ACD/LogP: 3.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.44; (4)ACD/LogD (pH 7.4): 3.44; (5)#H bond acceptors: 5; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 4; (8)Polar Surface Area: 72.12 Å²; (9)Index of Refraction: 1.558; (10)Molar Refractivity: 66.12 cm³; (11)Molar Volume: 204.9 cm³; (12)Polarizability: 26.21×10^-24cm³; (13)Surface Tension: 45.6 dyne/cm; (14)Density: 1.474 g/cm³; (15)Flash Point: 167.6 °C; (16)Enthalpy of Vaporization: 59.85 kJ/mol; (17)Boiling Point: 353.5 °C at 760 mmHg; (18)Vapour Pressure: 3.56E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)c1ccc(cc1[N+](=O)[O-])Br
(2)InChI: InChI=1/C11H12BrNO4/c1-11(2,3)17-10(14)8-5-4-7(12)6-9(8)13(15)16/h4-6H,1-3H3
(3)InChIKey: WFQHGCOHRFRRHU-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C11H12BrNO4/c1-11(2,3)17-10(14)8-5-4-7(12)6-9(8)13(15)16/h4-6H,1-3H3
(5)Std. InChIKey: WFQHGCOHRFRRHU-UHFFFAOYSA-N

Product Name

tert-Butyl 4-bromo-2-nitrobenzoate

Benzoic acid,4-bromo-2-nitro-, 1,1-dimethylethyl ester Specification

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