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17380-46-0

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Basic Information
CAS No.: 17380-46-0
Name: 3-(2-Bromoacetyl)-1H-indole-5-carbonitrile
Molecular Structure:
Molecular Structure of 17380-46-0 (3-(2-Bromoacetyl)-1H-indole-5-carbonitrile)
Formula: C11H7BrN2O
Molecular Weight: 263.09
Density: 1.677 g/cm3
Boiling Point: 459.385 °C at 760 mmHg
Flash Point: 231.628 °C
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Specification

The 3-(2-Bromoacetyl)-1H-indole-5-carbonitrile with CAS registry number of 17380-46-0 is also named 3-(Bromoacetyl)-1H-indole-5-carbonitrile. In addition, the formula is C11H7BrN2O and the molecular weight is 263.09.

Physical properties about 3-(2-Bromoacetyl)-1H-indole-5-carbonitrile are: (1)ACD/LogP: 2.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4) ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 79; (6)ACD/BCF (pH 7.4): 79; (7)ACD/KOC (pH 5.5): 796; (8)ACD/KOC (pH 7.4): 796; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 56.65Å2; (13)Index of Refraction: 1.689; (14)Molar Refractivity: 59.902 cm3; (15)Molar Volume: 156.923 cm3; (16)Polarizability: 23.747×10-24 cm3; (17)Surface Tension: 71.092 dyne/cm; (18)Density: 1.677 g/cm3; (19)Flash Point: 231.628 °C; (20)Enthalpy of Vaporization: 71.987 kJ/mol; (21)Boiling Point: 459.385 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES: BrCC(=O)c2c1cc(C#N)ccc1nc2
2. InChI: InChI=1/C11H7BrN2O/c12-4-11(15)9-6-14-10-2-1-7(5-13)3-8(9)10/h1-3,6,14H,4H2
3. InChIKey: BJLFCYPADJBLEF-UHFFFAOYAH
4. Std. InChI: InChI=1S/C11H7BrN2O/c12-4-11(15)9-6-14-10-2-1-7(5-13)3-8(9)10/h1-3,6,14H,4H2
5. Std. InChIKey: BJLFCYPADJBLEF-UHFFFAOYSA-N