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5435-41-6

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Basic Information
CAS No.: 5435-41-6
Name: 2-(2,7-dimethyl-1H-indol-3-yl)acetic acid
Molecular Structure:
Molecular Structure of 5435-41-6 (2-(2,7-dimethyl-1H-indol-3-yl)acetic acid)
Formula: C12H13NO2
Molecular Weight: 203.241
Synonyms: 2-(2,7-Dimethyl-1H-indol-3-yl)acetic acid;
Density: 1.255 g/cm3
Boiling Point: 417.2 °C at 760 mmHg
Flash Point: 206.1 °C
PSA: 53.09000
LogP: 2.41180
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Specification

The 1H-Indole-3-aceticacid, 2,7-dimethyl-, with the CAS registry number 5435-41-6, is also known as 2-(2,7-Dimethyl-1H-indol-3-yl)acetic acid. This chemical's molecular formula is C12H13NO2 and molecular weight is 203.2371. What's more, its systematic name is called (2,7-Dimethyl-1H-indol-3-yl)acetic acid.

Physical properties about 1H-Indole-3-aceticacid, 2,7-dimethyl- are: (1)ACD/LogP: 2.35; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.4; (4)ACD/BCF (pH 5.5): 3.99; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 50.24; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 31.23 Å2; (12)Index of Refraction: 1.653; (13)Molar Refractivity: 59.29 cm3; (14)Molar Volume: 161.8 cm3; (15)Surface Tension: 56.8 dyne/cm; (16)Density: 1.255 g/cm3; (17)Flash Point: 206.1 °C; (18)Enthalpy of Vaporization: 70.69 kJ/mol; (19)Boiling Point: 417.2 °C at 760 mmHg; (20)Vapour Pressure: 1.05E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)Cc2c1cccc(c1nc2C)C
(2) InChI: InChI=1/C12H13NO2/c1-7-4-3-5-9-10(6-11(14)15)8(2)13-12(7)9/h3-5,13H,6H2,1-2H3,(H,14,15)
(3) InChIKey: JLNVPHNEFPHGPD-UHFFFAOYAH