3H-Indole, 2,3,3,5-tetramethyl-
Basic information
- CAS
25981-82-2- Standard SMILES
CC1=Nc2ccc(C)cc2C1(C)C- InChIKey
RQVAPBRSUHSDGP-UHFFFAOYSA-N- Molecular formula
- C12H15N
- Average molar mass
- 173.25 g/mol
- Monoisotopic mass
- 173.12044948
Names & identifiers
- Preferred name
- 3H-Indole, 2,3,3,5-tetramethyl-
- IUPAC
- 2,3,3,5-tetramethylindole
- English name
- 2,3,3,5-Tetramethylindolenine
- Molecular formula
- C12H15N
- Molecular weight
- 173.25
Names & synonyms
2,3,3,5-tetramethyl-3h-indole25981-82-23H-Indole, 2,3,3,5-tetramethyl-DTXSID2067169RefChem:505652DTXCID7037426688-344-32,3,3,5-Tetramethylindolenine2,3,3,5-tetramethylindoleMFCD03093020SCHEMBL1015112,3,3,5-Tetramethyl-3-H-indole
Show more names
AKOS BBS-000063692,3,3,5-TETRAMETHYL2,3,3,5-tetraMethyl-3H-i2,3,3,5-tetramethyl-3h-indol3H-Indole,2,3,3,5-tetraMethyl-2,3,3,5-Tetramethylindolenine,96%2,3,3,5-TETRAMETHYL-3H-INDOLE: 98.5%
AKOS000270695AC-28903AS-60728VU0549318-1D92702F9995-0208FT-06139682,3,3,5-tetramethyl-3h-in
Database identifiers
- CAS
25981-82-2- PubChem CID
- 117693
- DTXSID
DTXSID2067169- EC Number
- 688-344-3
- Nikkaji
- J422.175C
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 12.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 240
Physicochemical properties
- Boiling point
- 125 °C/3mmHg · 125°C/3mmHg(lit.)
- Density
- 0.98 · 0.98±0.1 g/cm3(Predicted)
- refractive index
- 1.541 to · 1.5410 to 1.5450
- storage temp.
- 2 · 2-8°C
- form
- clear liquid
- pka
- 6.55 · 6.55±0.40(Predicted)
- color
- Light yellow to Brown
- Water Solubility
- Sparingly soluble in water.(0.26 g/L) (25°C),
- λmax
- 262 nm · 262nm(EtOH)(lit.)
- InChI
- InChI=1S/C12H15N/c1-8-5-6-11-10(7-8)12(3,4)9(2)13-11/h5-7H,1-4H3
- InChIKey
- RQVAPBRSUHSDGP-UHFFFAOYSA-N
- SMILES
- N1C2=C(C=C(C)C=C2)C(C)(C)C=1C
- CAS DataBase Reference
- 25981 · 25981-82-2
- EPA Substance Registry System
- 3 H-Indole, · 3H-Indole, 2,3,3,5-tetramethyl- (25981-82-2)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- TSCA
- TSCA listed
- HS Code
- 2933.99 · 2933.99.9701
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
H302 (28.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (28.6%)
Safety data
- tsca
- TSCA listed
- hs_code
- 2933.99.9701
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Uses & manufacturing
General Manufacturing Information3H-Indole, 2,3,3,5-tetramethyl-: ACTIVE
Applications
Uses2,3,3,5-Tetramethyl-3H-indole is used as a reactant in the preparation of cyanine borate salts.
Suppliers
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Related reactions
1 records
Compound notes
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