Basic information
- CAS
1640-39-7- Standard SMILES
CC1=Nc2ccccc2C1(C)C- InChIKey
FLHJIAFUWHPJRT-UHFFFAOYSA-N- Molecular formula
- C11H13N
- Average molar mass
- 159.23 g/mol
- Monoisotopic mass
- 159.10479942
Names & identifiers
- Preferred name
- 3H-Indole, 2,3,3-trimethyl-
- IUPAC
- 2,3,3-trimethylindole
- English name
- 2,3,3-Trimethylindolenine
- Molecular formula
- C11H13N
- Molecular weight
- 159.23
Names & synonyms
2,3,3-Trimethylindolenine1640-39-72,3,3-TRIMETHYL-3H-INDOLE3H-Indole, 2,3,3-trimethyl-DTXSID9049403CCRIS 6607EINECS 216-685-6NSC 65633AI3-51456DTXCID8029363RefChem:5056532,3,3Trimethyl3Hindole
Show more names
Indolenine2,3,3-TrimethylindolineenineTRIMETHYLINDOLENINEJACS-1640-39-72,3,3-TrimethyLAKOS BBS-00006367RARECHEM AH BS 0130
3HIndole, 2,3,3trimethyl216-685-62,3,3-trimethylindoleMFCD00005724NSC656332,3,3-trimethyl-indole2,3-Trimethyl-3H-indoleNSC-65633
Database identifiers
- CAS
1640-39-7- PubChem CID
- 15427
- DTXSID
DTXSID9049403- ChEMBL
CHEMBL2393311- EC Number
- 216-685-6
- Nikkaji
- J112.922H
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 12.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 215
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)
Physical DescriptionYellow or orange liquid; mp = 6-8 deg C; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 6 · 6-8°C
- Boiling point
- 228 · 228-229 °C744 mm Hg(lit.)
- Density
- 0.992 g/mL · 0.992 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.549(lit.)
- Flash point
- 200 °F · 200 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Soluble in chloroform, toluene or dichlorobenzene.
- form
- Liquid
- pka
- 6.33 · 6.33±0.40(Predicted)
- color
- Clear yellow to red-brown
- BRN
- 119740 · 119740
- InChI
- InChI=1S/C11H13N/c1-8-11(2,3)9-6-4-5-7-10(9)12-8/h4-7H,1-3H3
- InChIKey
- FLHJIAFUWHPJRT-UHFFFAOYSA-N
- SMILES
- N1C2=C(C=CC=C2)C(C)(C)C=1C
- CAS DataBase Reference
- 1640 · 1640-39-7(CAS DataBase Reference)
- NIST Chemistry Reference
- 3 H-Indole, · 3H-Indole, 2,3,3-trimethyl-(1640-39-7)
- EPA Substance Registry System
- 3 H-Indole, · 3H-Indole, 2,3,3-trimethyl- (1640-39-7)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38-22
- Safety Statements
- 26 · 26-36-37/39
- RIDADR
- 1993 · NA 1993 / PGIII
- WGK Germany
- 1 · 1
- F
- 10 · 10
- TSCA
- TSCA listed
- HS Code
- 29339900 · 29339900
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 54 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 3H-Indole, 2,3,3-trimethyl-
Status: Active Update: 20-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23130
Hazards SummaryAn irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- F
- 10
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- NA 1993 / PGIII
- hs_code
- 29339900
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing Information3H-Indole, 2,3,3-trimethyl-: ACTIVE
Applications
UsesIt is used in synthesis of cyanine dyes.
Uses2,3,3-Trimethylindolenine is an indole derivative used in the preparation of cyanine dye labelleing reagents and other imaging agents.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
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Related reactions
46 records
Compound notes
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