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54778-21-1

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Basic Information
CAS No.: 54778-21-1
Name: 2-chloro-1-methyl-1H-indole-3-carboxylic acid
Article Data: 4
Molecular Structure:
Molecular Structure of 54778-21-1 (2-chloro-1-methyl-1H-indole-3-carboxylic acid)
Formula: C10H8ClNO2
Molecular Weight: 209.632
Synonyms: 1H-Indole-3-carboxylic acid, 2-chloro-1-methyl-;2-Chloro-1-methyl-1H-indole-3-carboxylic acid;
Density: 1.39 g/cm3
Boiling Point: 407.7 °C at 760 mmHg
Flash Point: 200.4 °C
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Specification

The 1H-Indole-3-carboxylic acid, 2-chloro-1-methyl-, with the CAS registry number 54778-21-1, is also known as 5-22-03-00040 (Beilstein Handbook Reference). Its molecular formula is C10H8ClNO2 and its molecular weight is 209.629020. Additionally, its IUPAC name is 2-chloro-1-methylindole-3-carboxylic acid. 

Other characteristics of the 1H-Indole-3-carboxylic acid, 2-chloro-1-methyl- can be summarised as followings: (1)ACD/LogP: 2.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.16; (4)ACD/LogD (pH 7.4): -0.77; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.37; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 31.23 Å2; (13)Index of Refraction: 1.631; (14)Molar Refractivity: 53.6 cm3; (15)Molar Volume: 150.3 cm3; (16)Polarizability: 21.25×10-24cm3; (17)Surface Tension: 48.9 dyne/cm; (18)Density: 1.39 g/cm3; (19)Flash Point: 200.4 °C; (20)Enthalpy of Vaporization: 69.55 kJ/mol; (21)Boiling Point: 407.7 °C at 760 mmHg; (22)Vapour Pressure: 2.23E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: O=C(O)c2c1ccccc1n(c2Cl)C
2.InChI: InChI=1/C10H8ClNO2/c1-12-7-5-3-2-4-6(7)8(9(12)11)10(13)14/h2-5H,1H3,(H,13,14)
3.InChIKey: AQPMLAXHNBHLTF-UHFFFAOYAP

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 500mg/kg (500mg/kg)   Journal of Medicinal Chemistry. Vol. 20, Pg. 1344, 1977.
mouse LD50 oral > 500mg/kg (500mg/kg)   Journal of Medicinal Chemistry. Vol. 20, Pg. 1344, 1977.