1-(1,3-Benzodioxol-5-YL)-3-(5-chloro-2-methoxyanilino)-1-propanone
Basic information
- CAS
477328-94-2- Standard SMILES
COc1ccc(Cl)cc1NCCC(=O)c1ccc2c(c1)OCO2- InChIKey
OYAOYDLCLYLNGM-UHFFFAOYSA-N- Molecular formula
- C17H16ClNO4
- Average molar mass
- 333.8 g/mol
- Monoisotopic mass
- 333.0767857
Names & identifiers
- Preferred name
- 1-(1,3-Benzodioxol-5-YL)-3-(5-chloro-2-methoxyanilino)-1-propanone
- IUPAC
- 1-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-methoxyanilino)propan-1-one
- English name
- 1-(1,3-BENZODIOXOL-5-YL)-3-(5-CHLORO-2-METHOXYANILINO)-1-PROPANONE
- Molecular formula
- C17H16ClNO4
- Molecular weight
- 333.77
Names & synonyms
477328-94-21-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-methoxyanilino)-1-propanoneRefChem:419323646-674-51-(Benzo[d][1,3]dioxol-5-yl)-3-((5-chloro-2-methoxyphenyl)amino)propan-1-one1-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-methoxyanilino)propan-1-oneAKOS005108299JS-24881-(2H-1,3-benzodioxol-5-yl)-3-[(5-chloro-2-methoxyphenyl)amino]propan-1-oneSALOR-INT L233544-1EA
Database identifiers
- CAS
477328-94-2- PubChem CID
- 4086161
- EC Number
- 646-674-5
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 56.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 408
Physicochemical properties
- Symbol(GHS)
- 9 · GHS09,GHS06
- Signal word
- Danger
- Hazard statements
- 315 · H315-H400-H319-H301-H335
- Precautionary statements
- 273 · P273-P391-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P310-P321-P330-P405-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
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS09,GHS06
- Hazard statements
- H315-H400-H319-H301-H335
- Precautionary statements
- P273-P391-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P310-P321-P330-P405-P501
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Related reactions
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Compound notes
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