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Basic Information
CAS No.: 22014-99-9
Name: 1-Butyl-1H-indole
Molecular Structure:
Molecular Structure of 22014-99-9 (1-Butyl-1H-indole)
Formula: C12H15N
Molecular Weight: 173.258
Synonyms: 1-Butyl-1H-indole;1H-indole, 1-butyl-;LogP
Density: 0.97g/cm3
Boiling Point: 286.1 °C at 760 mmHg
Flash Point: 126.8 °C
PSA: 4.93000
LogP: 3.44140
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Specification

The 1-Butyl-1H-indole, with CAS registry number 22014-99-9, has the systematic name of 1-butyl-1H-indole. Besides this, it is also called 1H-indole, 1-butyl-. And the chemical formula of this chemical is C12H15N. And the chemical formula of this chemical is C12H15N.

Physical properties of 1-Butyl-1H-indole: (1)ACD/LogP: 4.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.13; (4)ACD/LogD (pH 7.4): 4.13; (5)ACD/BCF (pH 5.5): 816.3; (6)ACD/BCF (pH 7.4): 816.3; (7)ACD/KOC (pH 5.5): 4225.73; (8)ACD/KOC (pH 7.4): 4225.73; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 4.93 Å2; (13)Index of Refraction: 1.545; (14)Molar Refractivity: 56.51 cm3; (15)Molar Volume: 178.5 cm3; (16)Polarizability: 22.4×10-24cm3; (17)Surface Tension: 35 dyne/cm; (18)Density: 0.97 g/cm3; (19)Flash Point: 126.8 °C; (20)Enthalpy of Vaporization: 50.41 kJ/mol; (21)Boiling Point: 286.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00463 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cccc2c1ccn2CCCC
(2)InChI: InChI=1/C12H15N/c1-2-3-9-13-10-8-11-6-4-5-7-12(11)13/h4-8,10H,2-3,9H2,1H3
(3)InChIKey: PSGFPTUMYLIVDX-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C12H15N/c1-2-3-9-13-10-8-11-6-4-5-7-12(11)13/h4-8,10H,2-3,9H2,1H3
(5)Std. InChIKey: PSGFPTUMYLIVDX-UHFFFAOYSA-N