Basic information
- Name:
Benzoicacid, 2-[[(1, 1-dimethylethoxy)carbonyl]amino]-3-nitro-, ethyl ester
- Superlist Name:
- Ethyl-2-t-butoxy-2-carboxylamino-3-nitrobenzoate
- CAS No.:
136285-65-9
- Molecular Structure:
![Molecular Structure of 136285-65-9 (Benzoicacid, 2-[[(1, 1-dimethylethoxy)carbonyl]amino]-3-nitro-, ethyl ester)](http://www.lookchem.com/300w/2010/0625/136285-65-9.jpg)
- Formula:
- C14H18N2O6
- Molecular Weight:
- 310.12
- Synonyms:
- Ethyl 2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-nitrobenzoate;
- Density:
- 1.268 g/cm3
- Boiling Point:
- 390.832 °C at 760 mmHg
- Flash Point:
- 190.169 °C
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Specification
The Ethyl-2-t-butoxy-2-carboxylamino-3-nitrobenzoate, with the CAS registry number 136285-65-9, is also known as Benzoicacid, 2-[[(1, 1-dimethylethoxy)carbonyl]amino]-3-nitro-, ethyl ester. This chemical's molecular formula is C14H18N2O6 and molecular weight is 310.3025. What's more, its systematic name is Ethyl 2-[(tert-butoxycarbonyl)amino]-3-nitrobenzoate.
Physical properties about Ethyl-2-t-butoxy-2-carboxylamino-3-nitrobenzoate are: (1)ACD/LogP: 4.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 2711; (6)ACD/BCF (pH 7.4): 2711; (7)ACD/KOC (pH 5.5): 9978; (8)ACD/KOC (pH 7.4): 9978; (9)#H bond acceptors: 8; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 110.45 Å2; (13)Index of Refraction: 1.56; (14)Molar Refractivity: 79.086 cm3; (15)Molar Volume: 244.688 cm3; (16)Polarizability: 31.352×10-24 cm3; (17)Surface Tension: 48.356 dyne/cm; (18)Density: 1.268 g/cm3; (19)Flash Point: 190.169 °C; (20)Enthalpy of Vaporization: 64.036 kJ/mol; (21)Boiling Point: 390.832 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=N(=O)c1cccc(c1NC(=O)OC(C)(C)C)C(=O)OCC
(2) InChI: InChI=1/C14H18N2O6/c1-5-21-12(17)9-7-6-8-10(16(19)20)11(9)15-13(18)22-14(2,3)4/h6-8H,5H2,1-4H3,(H,15,18)
(3) InChIKey: NYCBXLQKKUBOGV-UHFFFAOYAJ