tert-Butyl 5-bromoisoindoline-2-carboxylate supplier

Name
tert-Butyl 5-bromoisoindoline-2-carboxylate
EINECS 819-411-9
CAS No. 201940-08-1
Article Data29
CAS DataBase
Density 1.4 g/cm³
Solubility
Melting Point
Formula C₁₃H₁₆BrNO₂
Boiling Point 354.7 °C at 760 mmHg
Molecular Weight 298.18
Flash Point 168.3 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms tert-Butyl 5-bromo-1,3-dihydro-isoindole-2-carboxylate;
PSA 29.54000
LogP 3.63770

tert-Butyl 5-bromoisoindoline-2-carboxylate Specification

The tert-Butyl 5-bromoisoindoline-2-carboxylate is an organic compound with the formula C₁₃H₁₆BrNO₂. The systematic name of this chemical is tert-butyl 5-bromo-1,3-dihydro-2H-isoindole-2-carboxylate. With the CAS registry number 201940-08-1, it is also named as 2H-isoindole-2-carboxylic acid, 5-bromo-1,3-dihydro-, 1,1-dimethylethyl ester.

The other characteristics of tert-Butyl 5-bromoisoindoline-2-carboxylate can be summarized as: (1)ACD/LogP: 3.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.22; (4)ACD/LogD (pH 7.4): 3.22; (5)ACD/BCF (pH 5.5): 163.63; (6)ACD/BCF (pH 7.4): 163.63; (7)ACD/KOC (pH 5.5): 1337.48; (8)ACD/KOC (pH 7.4): 1337.48; (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: 69.88 cm³; (15)Molar Volume: 212.9 cm³; (16)Polarizability: 27.7×10^-24 cm³; (17)Surface Tension: 45.1 dyne/cm; (18)Density: 1.4 g/cm³; (19)Flash Point: 168.3 °C; (20)Enthalpy of Vaporization: 59.98 kJ/mol; (21)Boiling Point: 354.7 °C at 760 mmHg; (22)Vapour Pressure: 3.28E-05 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OC(C)(C)C)N2Cc1ccc(Br)cc1C2
2. InChI:InChI=1/C13H16BrNO2/c1-13(2,3)17-12(16)15-7-9-4-5-11(14)6-10(9)8-15/h4-6H,7-8H2,1-3H3
3. InChIKey:GOKHEUCWNVPUSC-UHFFFAOYAN
4. Std. InChI:InChI=1S/C13H16BrNO2/c1-13(2,3)17-12(16)15-7-9-4-5-11(14)6-10(9)8-15/h4-6H,7-8H2,1-3H3
5. Std. InChIKey:GOKHEUCWNVPUSC-UHFFFAOYSA-N

Product Name

tert-Butyl 5-bromoisoindoline-2-carboxylate

tert-Butyl 5-bromoisoindoline-2-carboxylate Specification

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