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| CAS No.: | 890315-72-7 |
|---|---|
| Name: | tert-Butyl 4-bromo-2-nitrobenzoate |
| Molecular Structure: | |
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| Formula: | C11H12BrNO4 |
| Molecular Weight: | 302.125 |
| Synonyms: | tert-Butyl4-bromo-2-nitrobenzoate; |
| Density: | 1.474 g/cm3 |
| Boiling Point: | 353.5 °C at 760 mmHg |
| Flash Point: | 167.6 °C |
| Hazard Symbols: |
 Xi
|
| PSA: | 72.12000 |
| LogP: | 3.83580 |
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- Total:23 Page 1 of 1 1
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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