CAS No.1127-59-9,7-METHYL-1H-INDOLE-2,3-DIONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1127-59-9
Name:	7-METHYL-1H-INDOLE-2,3-DIONE
Article Data:	67

Formula:	C₉H₇NO₂
Molecular Weight:	161.16
Synonyms:	Indole-2,3-dione,7-methyl- (7CI,8CI);Isatin, 7-methyl- (6CI);7-Methyl-1H-indole-2,3-dione;7-Methyl-2,3-indolinedione;7-Methylisatin;NSC 3161;
EINECS:	214-431-9
Density:	1.301 g/cm³
Melting Point:	212 °C
Boiling Point:	95-98?°C0.05?mm Hg(lit.)
Flash Point:	>230?°F
Hazard Symbols:	Xi
PSA:	46.17000
LogP:	1.26780

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Specification

The 1H-Indole-2,3-dione,7-methyl-, with CAS registry number of 1127-59-9, has the IUPAC name of 7-Methyl-1H-indole-2,3-dione. It has the molecular formula of C₉H₇NO₂ and the molecular weight of 161.16. Besides, it belongs to the product categories of Indane/Indanone and Derivatives. In addition, it is irritant which may cause inflammation to the skin or other mucous membranes.

The characteristics of 1H-Indole-2,3-dione,7-methyl- are as follows: (1)ACD/LogP: 1.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.02; (4)ACD/LogD (pH 7.4): 1.02; (5)ACD/BCF (pH 5.5): 3.5; (6)ACD/BCF (pH 7.4): 3.5; (7)ACD/KOC (pH 5.5): 85.38; (8)ACD/KOC (pH 7.4): 85.3; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 37.38 Å2; (13)Index of Refraction: 1.598; (14)Molar Refractivity: 42.24 cm³; (15)Molar Volume: 123.8 cm³; (16)Polarizability: 16.74×10^-24cm³; (17)Surface Tension: 50 dyne/cm; (18)Density: 1.301 g/cm³; (19)Exact Mass: 161.047678; (20)MonoIsotopic Mass: 161.047678; (21)Topological Polar Surface Area: 46.2; (22)Heavy Atom Count: 12; (23)Complexity: 237; (24)Covalently-Bonded Unit Count: 1; (25)Feature 3D Acceptor Count: 2; (26)Feature 3D Donor Count: 1; (27)Feature 3D Ring Count: 2.

Use of 1H-Indole-2,3-dione,7-methyl-: it is used to produce 7-methyl-indole, and this reaction could happen with reagent (CH₃)₂S*BH₃ and solvent tetrahydrofuran in the presence of BH₃*THF or LAH.

1H-Indole-2,3-dione,7-methyl- is used to produce 7-methyl-indole.

Production of 1H-Indole-2,3-dione,7-methyl-. 2-Methyl-aniline could react with trichloroacetaldehyde hydrate to produce the product. And this reaction occurs with reagent NH₂OH.

2-Methyl-aniline could react with trichloroacetaldehyde hydrate to produce 1H-Indole-2,3-dione,7-methyl-.

What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: CC1=CC=CC2=C1NC(=O)C2=O
(2)InChI: InChI=1S/C9H7NO2/c1-5-3-2-4-6-7(5)10-9(12)8(6)11/h2-4H,1H3,(H,10,11,12)
(3)InChIKey: UEHZKEABUOAZSH-UHFFFAOYSA-N

Below are the toxicity information of this chemical:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	336mg/kg (336mg/kg)	LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION	Pharmaceutical Chemistry Journal Vol. 15, Pg. 858, 1981.