Basic information
- Standard SMILES
CC(=O)N1CCc2ccccc21- InChIKey
RNTCWULFNYNFGI-UHFFFAOYSA-N- Molecular formula
- C10H11NO
- Average molar mass
- 161.2 g/mol
- Monoisotopic mass
- 161.08406397
Names & identifiers
- Preferred name
- 1-(2,3-Dihydro-1H-indol-1-yl)ethan-1-one
- IUPAC
- 1-(2,3-dihydroindol-1-yl)ethanone
- English name
- 1-Acetylindoline
- Molecular formula
- C10H11NO
- Molecular weight
- 161.2
Names & synonyms
Show more names
Database identifiers
- CAS
16078-30-1- PubChem CID
- 27673
- DTXSID
DTXSID10166984- ChEMBL
CHEMBL3274978- EC Number
- 881-370-8
- Nikkaji
- J40.153F
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 20.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 190
Experimental & physicochemical properties
Physicochemical properties
- Melting point
- 102 · 102-104 °C(lit.)
- Boiling point
- 125 · 125-130 °C(Press: 1 Torr)
- Density
- 1.144 · 1.144±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 1.13 · 1.13±0.20(Predicted)
- Appearance
- White to light brown Solid
- InChI
- 1S/C10H11NO/c1-8(12)11-7-6-9-4-2-3-5-10(9)11/h2-5H,6-7H2,1H3
- InChIKey
- RNTCWULFNYNFGI-UHFFFAOYSA-N
- SMILES
- CC(=O)N1CCc2ccccc12
- CAS DataBase Reference
- 16078 · 16078-30-1(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H317
- Precautionary statements
- 280 · P280
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
- RTECS
- 1892500 · NM1892500
- HS Code
- 2933998090 · 2933998090
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.
Warning
H315 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Safety data
- wgk
- 3
- rtecs
- NM1892500
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H317
- Precautionary statements
- P280
Chemistry & industry
Applications
Uses• ;Reactant for preparation of triazolothiadiazepine dioxide derivatives1• ;Reactant for preparation of halo-substituted aromatic amides2• ;Reactant for preparation of [[(phenyl)piperazinyl]alkyl]indolyl]ethanone and [[[(phenoxyethyl)piperazinyl]alkyl]indolyl]ethanone derivatives as α1-adrenoreceptor antagonists3• ;Reactant for synthesis of naphthalenedione derivatives as antimycobacterial agents4• ;Reactant for regioselective ortho Suzuki-Miyaura coupling reaction5
Uses1-(2,3-Dihydroindol-1-yl)ethanone is an intermediate used for preparation of triazolothiadiazepine dioxide derivatives, halo-substituted aromatic amides and [[(phenyl)piperazinyl]alkyl]indolyl]ethanone.
UsesReactant for preparation of triazolothiadiazepine dioxide derivativesReactant for preparation of halo-substituted aromatic amidesReactant for preparation of [[(phenyl)piperazinyl]alkyl]indolyl]ethanone and [[[(phenoxyethyl)piperazinyl]alkyl]indolyl]ethanone derivatives as α1-adrenoreceptor antagonistsReactant for synthesis of naphthalenedione derivatives as antimycobacterial agentsReactant for regioselective ortho Suzuki-Miyaura coupling reaction
General Description1-Acetylindoline, a substituted indole, is a tertiary amide having bulky N-groups. Its reduction to the corresponding amine, by reaction with silane in the presence of MoO2Cl2 (catalyst), has been reported.
Upstream & downstream products
Downstream products
Suppliers50 total
Related reactions
Linked notes
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