3-Bromo-1H-isoindoline supplier

Name
3-Bromo-1H-isoindoline
EINECS
CAS No. 127168-81-4
Article Data2
CAS DataBase
Density 1.515 g/cm³
Solubility
Melting Point 326-328 °C
Formula C₈H₈BrN
Boiling Point 265.534 °C at 760 mmHg
Molecular Weight 198.062
Flash Point 114.391 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 4-Bromoisoindoline;
PSA 12.03000
LogP 2.38110

3-Bromo-1H-isoindoline Specification

The 1H-Isoindole,4-bromo-2,3-dihydro-, with CAS registry number 127168-81-4, belongs to the following product category: Chiral Chemicals. It has the systematic name of 4-bromo-2,3-dihydro-1H-isoindole. Besides this, it is also called 3-Bromo-1H-isoindoline. And the chemical formula of this chemical is C₈H₈BrN.

Physical properties of 1H-Isoindole,4-bromo-2,3-dihydro-: (1)ACD/LogP: 1.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0.89; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1.72; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 28.7; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 0; (11)Polar Surface Area: 12.03 Å²; (12)Index of Refraction: 1.602; (13)Molar Refractivity: 44.85 cm³; (14)Molar Volume: 130.7 cm³; (15)Polarizability: 17.78×10^-24cm³; (16)Surface Tension: 44 dyne/cm; (17)Density: 1.514 g/cm³; (18)Flash Point: 114.4 °C; (19)Enthalpy of Vaporization: 50.35 kJ/mol; (20)Boiling Point: 265.5 °C at 760 mmHg; (21)Vapour Pressure: 0.00911 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc2cccc1CNCc12
(2)InChI: InChI=1/C8H8BrN/c9-8-3-1-2-6-4-10-5-7(6)8/h1-3,10H,4-5H2
(3)InChIKey: AMXFGLZWKBYNGE-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C8H8BrN/c9-8-3-1-2-6-4-10-5-7(6)8/h1-3,10H,4-5H2
(5)Std. InChIKey: AMXFGLZWKBYNGE-UHFFFAOYSA-N

Product Name

3-Bromo-1H-isoindoline

3-Bromo-1H-isoindoline Specification

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