Products Categories
CAS No.: | 1127-59-9 |
---|---|
Name: | 7-METHYL-1H-INDOLE-2,3-DIONE |
Article Data: | 67 |
Molecular Structure: | |
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 |
What can I do for you?
Get Best Price
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.
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.
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. |