Basic information
- CAS
22582-67-8- Standard SMILES
CCCC(=O)c1c[nH]c2ccccc12- InChIKey
CPSCIKJSJRJTMF-UHFFFAOYSA-N- Molecular formula
- C12H13NO
- Average molar mass
- 187.24 g/mol
- Monoisotopic mass
- 187.09971404
Names & identifiers
- Preferred name
- 1-(1H-indol-3-yl)butan-1-one
- IUPAC
- 1-(1H-indol-3-yl)butan-1-one
- English name
- 1-(1H-indol-3-yl)butan-1-one
- Molecular formula
- C12H13NO
- Molecular weight
- 187.24
Names & synonyms
1-(1H-Indol-3-yl)butan-1-oneEINECS 245-103-3DTXSID60177106NSC 82297RefChem:420066DTXCID3099597245-103-322582-67-81-(1H-Indol-3-yl)-1-butanone3-BUTYRYLINDOLE1-Butanone,1-(1H-indol-3-yl)-MFCD00086142
Show more names
1-(1H-indol-3-yl)-1-butanone(SALTDATA: FREE)
NSC-822971-butanone, 1-(1h-indol-3-yl)-NSC822971-indol-3-ylbutan-1-oneSCHEMBL9633079W6M6F477VMCPSCIKJSJRJTMF-UHFFFAOYSA-NBBL000694
Database identifiers
- CAS
22582-67-8- PubChem CID
- 89760
- DTXSID
DTXSID60177106- UNII
- W6M6F477VM
- EC Number
- 245-103-3
- Nikkaji
- J286.251D
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 32.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 214
Physicochemical properties
- Melting point
- 169 °C · 169 °C
- Boiling point
- 354.1 · 354.1±15.0 °C(Predicted)
- Density
- 1.125 · 1.125±0.06 g/cm3(Predicted)
- pka
- 15.54 · 15.54±0.30(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
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 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Suppliers4 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
上海安米克化学品有限公司微信 18019252918 18019252918 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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