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1035235-27-8

Basic Information
CAS No.: 1035235-27-8
Name: Tert-butyl-4-bromoisoindoline-2-carboxylate
Article Data: 11
Molecular Structure:
Molecular Structure of 1035235-27-8 (Tert-butyl-4-bromoisoindoline-2-carboxylate)
Formula: C13H16BrNO2
Molecular Weight: 298.18
Synonyms: 2H-isoindole-2-carboxylic acid, 4-bromo-1,3-dihydro-, 1,1-dimethylethyl ester;tert-Butyl 4-bromo-1,3-dihydro-2H-isoindole-2-carboxylate;
Density: 1.4 g/cm3
Boiling Point: 363.218 °C at 760 mmHg
Flash Point: 173.469 °C
PSA: 29.54000
LogP: 3.63770
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Specification

The Tert-butyl-4-bromoisoindoline-2-carboxylate, with the CAS registry number 1035235-27-8, is also known as Tert-butyl 4-bromo-1,3-dihydro-2H-isoindole-2-carboxylate. This chemical's molecular formula is C13H16BrNO2 and molecular weight is 298.18.

Physical properties of Tert-butyl-4-bromoisoindoline-2-carboxylate are: (1)ACD/LogP: 3.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.439; (4)ACD/LogD (pH 7.4): 3.439; (5)ACD/BCF (pH 5.5): 241.938; (6)ACD/BCF (pH 7.4): 241.938; (7)ACD/KOC (pH 5.5): 1769.543; (8)ACD/KOC (pH 7.4): 1769.543; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.57; (14)Molar Refractivity: 69.887 cm3; (15)Molar Volume: 212.953 cm3; (16)Polarizability: 27.705×10-24cm3; (17)Surface Tension: 45.139 dyne/cm; (18)Density: 1.4 g/cm3; (19)Flash Point: 173.469 °C; (20)Enthalpy of Vaporization: 60.925 kJ/mol; (21)Boiling Point: 363.218 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C)OC(=O)N1Cc2cccc(c2C1)Br
(2)InChI: InChI=1/C13H16BrNO2/c1-13(2,3)17-12(16)15-7-9-5-4-6-11(14)10(9)8-15/h4-6H,7-8H2,1-3H3
(3)InChIKey: BFCZVUVSPUKWET-UHFFFAOYAK