CAS No.54778-20-0,2-CHLORO-1H-INDOLE-3-CARBOXYLIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	54778-20-0
Name:	2-CHLORO-1H-INDOLE-3-CARBOXYLIC ACID
Article Data:	2

Formula:	C₉H₆ClNO₂
Molecular Weight:	195.605
Synonyms:	2-Chloroindole-3-carboxylicacid;NSC 234525;
Density:	1.548 g/cm³
Boiling Point:	434.4 °C at 760 mmHg
Flash Point:	216.5 °C
PSA:	53.09000
LogP:	2.51950

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Specification

The 1H-Indole-3-carboxylicacid, 2-chloro-, with CAS registry number 54778-20-0, belongs to the following product categories: (1)Pharmacetical; (2)Carboxylic Acids; (3)Pyrroles & Indoles; (4)Carboxylic Acids. It has the systematic name of 2-chloro-1H-indole-3-carboxylic acid. Its classification code is Drug / Therapeutic Agent. And the chemical formula of this chemical is C₉H₆ClNO₂.

Physical properties of 1H-Indole-3-carboxylicacid, 2-chloro-: (1)ACD/LogP: 2.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.46; (4)ACD/LogD (pH 7.4): -1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 31.23 Å²; (13)Index of Refraction: 1.728; (14)Molar Refractivity: 50.35 cm³; (15)Molar Volume: 126.3 cm³; (16)Polarizability: 19.96×10^-24cm³; (17)Surface Tension: 72.5 dyne/cm; (18)Density: 1.548 g/cm³; (19)Flash Point: 216.5 °C; (20)Enthalpy of Vaporization: 72.79 kJ/mol; (21)Boiling Point: 434.4 °C at 760 mmHg; (22)Vapour Pressure: 2.56E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c2c1ccccc1nc2Cl
(2)InChI: InChI=1/C9H6ClNO2/c10-8-7(9(12)13)5-3-1-2-4-6(5)11-8/h1-4,11H,(H,12,13)
(3)InChIKey: SXIIAHIAZAMFPW-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C9H6ClNO2/c10-8-7(9(12)13)5-3-1-2-4-6(5)11-8/h1-4,11H,(H,12,13)
(5)Std. InChIKey: SXIIAHIAZAMFPW-UHFFFAOYSA-N

The toxicity data is as follows:

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.