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Basic information
- CAS
53330-94-2- Standard SMILES
CC(=O)c1ccc2[nH]ccc2c1- InChIKey
GOFIUEUUROFVMA-UHFFFAOYSA-N- Molecular formula
- C10H9NO
- Average molar mass
- 159.18 g/mol
- Monoisotopic mass
- 159.06841391
Names & identifiers
- Preferred name
- 1-(1H-indol-5-yl)ethan-1-one
- IUPAC
- 1-(1H-indol-5-yl)ethanone
- English name
- 5-Acetylindole
- Molecular formula
- C10H9NO
- Molecular weight
- 159.18
Names & synonyms
1-(1H-indol-5-yl)ethanone1-(1H-Indol-5-yl)ethan-1-oneRefChem:420071676-258-953330-94-25-Acetylindole1-(1H-Indol-5-yl)-ethanoneEthanone, 1-(1H-indol-5-yl)-KETONE, INDOL-5-YL METHYLMFCD004818755-acetyl-1h-indoleAcetyl-5-indole
Show more names
5-ACETYLINDOLE 97+%ketone,indol-5-ylmethylEthanone, 1-(1H-indol-5-yl)- (9CI)1-(1H-Indol-5-yl)ethan-1-one, 5-Ethanoyl-1H-indole
Acetyl-5-indole [French]BRN 01187135-Indolyl-methylketone5-21-08-00303 (Beilstein Handbook Reference)SCHEMBL120471SCHEMBL19470049DTXSID70201481GOFIUEUUROFVMA-UHFFFAOYSA-N
Database identifiers
- CAS
53330-94-2- PubChem CID
- 40732
- DTXSID
DTXSID70201481- EC Number
- 676-258-9
- Nikkaji
- J62.514K
Properties
Computed structural propertiesFilling in
- XLogP
- 2
- Topological polar surface area
- 32.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 190
Physicochemical properties
- Melting point
- 95 · 95-96°C
- Boiling point
- 284.68 °C · 284.68°C (rough estimate)
- Density
- 1.1202 · 1.1202 (rough estimate)
- refractive index
- 1.546 · 1.5460 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 16.06 · 16.06±0.30(Predicted)
- Appearance
- White to off-white Solid
- InChI
- InChI=1S/C10H9NO/c1-7(12)8-2-3-10-9(6-8)4-5-11-10/h2-6,11H,1H3
- InChIKey
- GOFIUEUUROFVMA-UHFFFAOYSA-N
- SMILES
- C(=O)(C1C=CC2=C(C=1)C=CN2)C
- CAS DataBase Reference
- 53330 · 53330-94-2(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
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 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
Safety data
- hs_code
- 2933998090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- Hazard statements
- H315-H319-H335
- Precautionary statements
Chemistry & industry
Applications
Uses5-Acetylindole, is a building block used in various chemical synthesis.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
4 records
Compound notes
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