3H-Indole, 2,3,3-trimethyl-5-nitro-
Basic information
- CAS
3484-22-8- Standard SMILES
CC1=Nc2ccc([N+](=O)[O-])cc2C1(C)C- InChIKey
DDORSJSRAREODY-UHFFFAOYSA-N- Molecular formula
- C11H12N2O2
- Average molar mass
- 204.22 g/mol
- Monoisotopic mass
- 204.08987763
Names & identifiers
- Preferred name
- 3H-Indole, 2,3,3-trimethyl-5-nitro-
- IUPAC
- 2,3,3-trimethyl-5-nitroindole
- English name
- 5-Nitro-2,3,3-trimethylindolenine
- Molecular formula
- C11H12N2O2
- Molecular weight
- 204.23
Names & synonyms
2,3,3-Trimethyl-5-nitro-3H-indole3H-Indole, 2,3,3-trimethyl-5-nitro-NSC 131893DTXSID20883978RefChem:505654DTXCID001023453988-766-03484-22-85-Nitro-2,3,3-trimethylindolenine2,3,3-trimethyl-5-nitroindoleMFCD004475442,3,3-Trimethyl-5-nitro-3H-indol
Show more names
-5-nitro-e, 2,3,3-trimethyL5-Nitro-2,3,3-trimethylindoleninez
5-nitro-2,3,3-trimethylindole2,3,3-trimethyl-5-nitro-indole2,3,3-trimethyl-5-nitroindolenineNSC131893ChemDiv1_024461SCHEMBL662158SCHEMBL29722771HMS656H19
Database identifiers
- CAS
3484-22-8- PubChem CID
- 97551
- DTXSID
DTXSID20883978- EC Number
- 988-766-0
- Nikkaji
- J421.682B
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 58.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 317
Physicochemical properties
- Melting point
- 130 · 130-131 °C(Solv: ethanol (64-17-5))
- Boiling point
- 315.7 · 315.7±42.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 3.17 · 3.17±0.40(Predicted)
- Appearance
- Yellow to brown Solid
- InChI
- InChI=1S/C11H12N2O2/c1-7-11(2,3)9-6-8(13(14)15)4-5-10(9)12-7/h4-6H,1-3H3
- InChIKey
- DDORSJSRAREODY-UHFFFAOYSA-N
- SMILES
- N1C2=C(C=C([N+]([O-])=O)C=C2)C(C)(C)C=1C
- CAS DataBase Reference
- 3484 · 3484-22-8(CAS DataBase Reference)
- EPA Substance Registry System
- 3 H-Indole, · 3H-Indole, 2,3,3-trimethyl-5-nitro- (3484-22-8)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing Information3H-Indole, 2,3,3-trimethyl-5-nitro-: INACTIVE
Upstream & downstream products
Upstream raw materials
Related reactions
7 records
Compound notes
Loading…