1-(1H-indol-3-yl)-2-methylpropan-1-one
Basic information
- CAS
57642-07-6- Standard SMILES
CC(C)C(=O)c1c[nH]c2ccccc12- InChIKey
LPQKIWOJXOTFMA-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)-2-methylpropan-1-one
- IUPAC
- 1-(1H-indol-3-yl)-2-methylpropan-1-one
- English name
- CHEMBRDG-BB 9070639
- Molecular formula
- C12H13NO
- Molecular weight
- 187.24
Names & synonyms
57642-07-61-(1H-indol-3-yl)-2-methylpropan-1-oneDTXSID50359272RefChem:222655DTXCID30310326961-925-11-(1H-indol-3-yl)-2-methyl-1-propanone1-(1H-indol-3-yl)-2-methyl-propan-1-oneMFCD004643433-indolylisopropylketoneSCHEMBL3173912SCHEMBL6388444
Show more names
CHEMBRDG-BB 90706391-Propanone, 1-(1H-indol-3-yl)-2-methyl-1-(1H-indol-3-yl)-2-methyl-1-propanone(SALTDATA: FREE)
SCHEMBL31588275BBL025836STL371413AKOS000111850VS-08111DB-179751EN300-216538F315904
Database identifiers
- CAS
57642-07-6- PubChem CID
- 955486
- DTXSID
DTXSID50359272- EC Number
- 961-925-1
- Nikkaji
- J1.321.499I
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 32.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 224
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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]
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 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
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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