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167631-58-5

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Basic Information
CAS No.: 167631-58-5
Name: 3-IODOINDOLE-2-CARBOXYLIC ACID
Article Data: 4
Molecular Structure:
Molecular Structure of 167631-58-5 (3-IODOINDOLE-2-CARBOXYLIC ACID)
Formula: C9H6INO2
Molecular Weight: 287.05
Synonyms: 3-Iodo-1H-indole-2-carboxylicacid;
Density: 2.103 g/cm3
Boiling Point: 463.8 °C at 760 mmHg
Flash Point: 234.3 °C
PSA: 53.09000
LogP: 2.47070
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Specification

The 1H-Indole-2-carboxylicacid, 3-iodo-, with the CAS registry number 167631-58-5, is also known as 3-Iodoindole-2-carboxylic acid. This chemical's molecular formula is C9H6INO2 and molecular weight is 287.05391. Its IUPAC name is called 3-iodo-1H-indole-2-carboxylic acid.

Physical properties of 1H-Indole-2-carboxylicacid, 3-iodo-: (1)ACD/LogP: 2.58; (2)ACD/LogD (pH 5.5): 0.14; (3)ACD/LogD (pH 7.4): -0.55; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 2.2; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.8; (12)Molar Refractivity: 58.36 cm3; (13)Molar Volume: 136.4 cm3; (14)Surface Tension: 80.2 dyne/cm; (15)Density: 2.103 g/cm3; (16)Flash Point: 234.3 °C; (17)Enthalpy of Vaporization: 76.39 kJ/mol; (18)Boiling Point: 463.8 °C at 760 mmHg; (19)Vapour Pressure: 2.12E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C2C(=C1)C(=C(N2)C(=O)O)I
(2)InChI: InChI=1S/C9H6INO2/c10-7-5-3-1-2-4-6(5)11-8(7)9(12)13/h1-4,11H,(H,12,13)
(3)InChIKey: BKUHHQRXJHGQCF-UHFFFAOYSA-N