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| CAS No.: | 58656-99-8 |
|---|---|
| Name: | TERT-BUTYL 3-NITROBENZOATE |
| Article Data: | 13 |
| Molecular Structure: | |
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| Formula: | C11H13NO4 |
| Molecular Weight: | 223.229 |
| Synonyms: | 3-Nitrobenzoicacid tert-butyl ester;tert-Butyl 3-nitrobenzoate; |
| Density: | 1.183 g/cm3 |
| Boiling Point: | 314.417 °C at 760 mmHg |
| Flash Point: | 130.242 °C |
| PSA: | 72.12000 |
| LogP: | 3.07330 |
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- Total:15 Page 1 of 1 1
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Specification
The Benzoic acid, 3-nitro-, 1, 1-dimethylethyl ester, with the CAS registry number of 58656-99-8, is also known as t-Butyl 3-nitrobenzoate. This chemical's molecular formula is C11H13NO4 and molecular weight is 223.23. What's more, its systematic name is called tert-Butyl 3-nitrobenzoate.
Physical properties about Benzoic acid, 3-nitro-, 1, 1-dimethylethyl ester are: (1)ACD/LogP: 3.25; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 72.12 Å2; (7)Index of Refraction: 1.531; (8)Molar Refractivity: 58.436 cm3; (9)Molar Volume: 188.736 cm3; (10)Surface Tension: 42.556 dyne/cm; (11)Density: 1.183 g/cm3; (12)Flash Point: 130.242 °C; (13)Enthalpy of Vaporization: 55.558 kJ/mol; (14)Boiling Point: 314.417 °C at 760 mmHg; (15)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=[N+]([O-])c1cc(C(=O)OC(C)(C)C)ccc1
(2) InChI: InChI=1/C11H13NO4/c1-11(2,3)16-10(13)8-5-4-6-9(7-8)12(14)15/h4-7H,1-3H3
(3) InChIKey: SFFFYEGVQDWTNQ-UHFFFAOYAO