1-(1H-indol-3-yl)propan-1-one
Basic information
- CAS
22582-68-9- Standard SMILES
CCC(=O)c1c[nH]c2ccccc12- InChIKey
KMVYYLYKRGELJE-UHFFFAOYSA-N- Molecular formula
- C11H11NO
- Average molar mass
- 173.21 g/mol
- Monoisotopic mass
- 173.08406397
Names & identifiers
- Preferred name
- 1-(1H-indol-3-yl)propan-1-one
- IUPAC
- 1-(1H-indol-3-yl)propan-1-one
- English name
- 1-(1H-Indol-3-yl)-propan-1-one
- Molecular formula
- C11H11NO
- Molecular weight
- 173.21
Names & synonyms
1-(1H-Indol-3-yl)propan-1-oneEINECS 245-104-9DTXSID20177107NSC 63929RefChem:420069DTXCID8099598245-104-922582-68-91-(1H-indol-3-yl)-1-propanone1-(1H-Indol-3-yl)-propan-1-oneNSC-639291-indol-3-ylpropan-1-one
Show more names
1-Propanone, 1-(1H-indol-3-yl)-
1-(3-Indolyl)-1-propanone3-propionylindoleNSC63929Maybridge3_003491ChemDiv2_000237Cambridge id 5106675NCIOpen2_000097TX4C2KN99X
Database identifiers
- CAS
22582-68-9- PubChem CID
- 89761
- DTXSID
DTXSID20177107- ChEMBL
CHEMBL4859646- UNII
- TX4C2KN99X
- EC Number
- 245-104-9
- Nikkaji
- J286.252B
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 32.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 202
Physicochemical properties
- Melting point
- 157 · 157-158 °C
- Boiling point
- 343.4 · 343.4±15.0 °C(Predicted)
- Density
- 1.155 · 1.155±0.06 g/cm3(Predicted)
- pka
- 15.38 · 15.38±0.30(Predicted)
- FDA UNII
- 4 C2KN99X · TX4C2KN99X
- Symbol(GHS)
- 7 · GHS07,GHS05
- Signal word
- Danger
- Hazard statements
- 335 · H335-H302-H315-H318
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310-P264-P270-P301+P312-P330-P501
- HazardClass
- IRRITANT
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
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS05
- hazard_class
- IRRITANT
- Hazard statements
- H335-H302-H315-H318
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310-P264-P270-P301+P312-P330-P501
Suppliers
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Related reactions
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Compound notes
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