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The 1H-Indole-2-carboxylicacid, 5-chloro-3-phenyl-, with the CAS registry number 21139-31-1, is also known as ZINC00169718. This chemical's molecular formula is C15H10ClNO2 and molecular weight is 271.6984. Its IUPAC name is called 5-chloro-3-phenyl-1H-indole-2-carboxylate.
Physical properties of 1H-Indole-2-carboxylicacid, 5-chloro-3-phenyl-: (1)ACD/LogP: 4.20; (2)ACD/LogD (pH 5.5): 2.12; (3)ACD/LogD (pH 7.4): 1.1; (4)ACD/BCF (pH 5.5): 7.57; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 38.03; (7)ACD/KOC (pH 7.4): 3.67; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.71; (12)Molar Refractivity: 74.94 cm3; (13)Molar Volume: 191.6 cm3; (14)Surface Tension: 64 dyne/cm; (15)Density: 1.417 g/cm3; (16)Flash Point: 256.6 °C; (17)Enthalpy of Vaporization: 81.02 kJ/mol; (18)Boiling Point: 500.7 °C at 760 mmHg; (19)Vapour Pressure: 7.6E-11 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)C2=C(NC3=C2C=C(C=C3)Cl)C(=O)[O-]
(2)InChI: InChI=1S/C15H10ClNO2/c16-10-6-7-12-11(8-10)13(14(17-12)15(18)19)9-4-2-1-3-5-9/h1-8,17H,(H,18,19)/p-1
(3)InChIKey: WQRNPWUZAVBEBC-UHFFFAOYSA-M