N-Boc-5-nitroisoindoline supplier

Name
N-Boc-5-aminoisoindoline
EINECS
CAS No. 400727-63-1
Article Data7
CAS DataBase
Density 1.267 g/cm³
Solubility
Melting Point 159-162℃
Formula C₁₃H₁₆N₂O₄
Boiling Point 381.655 °C at 760 mmHg
Molecular Weight 264.2771
Flash Point 184.618 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2H-isoindole-2-carboxylic acid, 1,3-dihydro-5-nitro-, 1,1-dimethylethyl ester;tert-Butyl 5-nitro-1,3-dihydro-2H-isoindole-2-carboxylate
PSA 75.36000
LogP 3.30660

N-Boc-5-nitroisoindoline Specification

The N-Boc-5-nitroisoindoline is an organic compound with the formula C₁₃H₁₆N₂O₄. The IUPAC name of this chemical is tert-butyl 5-nitro-1,3-dihydroisoindole-2-carboxylate. With the CAS registry number 400727-63-1, it is also named as 2H-isoindole-2-carboxylic acid, 1,3-dihydro-5-nitro-, 1,1-dimethylethyl ester.

Physical properties about N-Boc-5-nitroisoindoline are: (1)ACD/LogP: 2.53; (2)ACD/LogD (pH 5.5): 2; (3)ACD/LogD (pH 7.4): 2; (4)ACD/BCF (pH 5.5): 26; (5)ACD/BCF (pH 7.4): 26; (6)ACD/KOC (pH 5.5): 363; (7)ACD/KOC (pH 7.4): 363; (8)#H bond acceptors: 6; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 75.36 Å²; (11)Index of Refraction: 1.573; (12)Molar Refractivity: 68.742 cm³; (13)Molar Volume: 208.61 cm³; (14)Polarizability: 27.252×10^-24cm³; (15)Surface Tension: 51.185 dyne/cm; (16)Density: 1.267 g/cm³; (17)Flash Point: 184.618 °C; (18)Enthalpy of Vaporization: 62.996 kJ/mol; (19)Boiling Point: 381.655 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1ccc2CN(Cc2c1)C(=O)OC(C)(C)C
(2)InChI: InChI=1/C13H16N2O4/c1-13(2,3)19-12(16)14-7-9-4-5-11(15(17)18)6-10(9)8-14/h4-6H,7-8H2,1-3H3
(3)InChIKey: QKGLAXAXISGACQ-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C13H16N2O4/c1-13(2,3)19-12(16)14-7-9-4-5-11(15(17)18)6-10(9)8-14/h4-6H,7-8H2,1-3H3
(5)Std. InChIKey: QKGLAXAXISGACQ-UHFFFAOYSA-N

Product Name

N-Boc-5-aminoisoindoline

N-Boc-5-nitroisoindoline Specification

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