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| CAS No.: | 105316-98-1 |
|---|---|
| Name: | 5-(BROMOACETYL)-1,3-DIHYDRO-2H-INDOL-2-ONE 97 |
| Article Data: | 4 |
| Molecular Structure: | |
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|
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| Formula: | C10H8BrNO2 |
| Molecular Weight: | 254.08002 |
| Synonyms: | 2H-Indol-2-one,5-(bromoacetyl)-1,3-dihydro- (9CI);5-(2-Bromoacetyl)-1,3-dihydroindol-2-one;5-(2-Bromoacetyl)indolin-2-one; |
| Density: | 1.631 g/cm3 |
| Melting Point: | 225 °C |
| Boiling Point: | 459.4 °C at 760 mmHg |
| Flash Point: | 231.6 °C |
| Hazard Symbols: |
 C
|
| Risk Codes: | C:; ">  C:; |
| PSA: | 46.17000 |
| LogP: | 1.89680 |
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Specification
The 2H-Indol-2-one,5-(2-bromoacetyl)-1,3-dihydro- is an organic compound with the formula C10H8BrNO2. The systematic name of this chemical is 5-(bromoacetyl)-1,3-dihydro-2H-indol-2-one. With the CAS registry number 105316-98-1, it is also named 5-(Bromoacetyl)-2-oxoindoline. The product's category is Heterocycles Series. In addition, the molecular weight is 254.08002.
The other characteristics of 2H-Indol-2-one,5-(2-bromoacetyl)-1,3-dihydro- can be summarized as: (1)ACD/LogP: 1.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.43; (4)ACD/LogD (pH 7.4): 1.43; (5)ACD/BCF (pH 5.5): 7.22; (6)ACD/BCF (pH 7.4): 7.22; (7)ACD/KOC (pH 5.5): 143.2; (8)ACD/KOC (pH 7.4): 143.2; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 46.17 Å2; (13)Index of Refraction: 1.624; (14)Molar Refractivity: 55.05 cm3; (15)Molar Volume: 155.7 cm3; (16)Polarizability: 21.82×10-24 cm3; (17)Surface Tension: 53.9 dyne/cm; (18)Density: 1.631 g/cm3; (19)Flash Point: 231.6 °C; (20)Enthalpy of Vaporization: 71.99 kJ/mol; (21)Boiling Point: 459.4 °C at 760 mmHg; (22)Vapour Pressure: 1.27E-08 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:BrCC(=O)c1cc2CC(=O)Nc2cc1
2. InChI:InChI=1/C10H8BrNO2/c11-5-9(13)6-1-2-8-7(3-6)4-10(14)12-8/h1-3H,4-5H2,(H,12,14)
3. InChIKey:WHLZVVMOQHTDAX-UHFFFAOYAA
4. Std. InChI:InChI=1S/C10H8BrNO2/c11-5-9(13)6-1-2-8-7(3-6)4-10(14)12-8/h1-3H,4-5H2,(H,12,14)
5. Std. InChIKey:WHLZVVMOQHTDAX-UHFFFAOYSA-N