2-chloro-N-(2,6-diethylphenyl)acetamide
Basic information
- CAS
6967-29-9- Standard SMILES
CCc1cccc(CC)c1NC(=O)CCl- InChIKey
LBJVHMAYBNQJBK-UHFFFAOYSA-N- Molecular formula
- C12H16ClNO
- Average molar mass
- 225.71 g/mol
- Monoisotopic mass
- 225.0920418
Overview
N-(2,6-diethylphenyl)-2-chloroacetamide is an aromatic amide obtained by formal condensation of the carboxy group of chloroacetic acid with the amnio group of 2,6-diethylaniline. It has a role as a genotoxin, a carcinogenic agent, a human xenobiotic metabolite, a fungal xenobiotic metabolite, a bacterial xenobiotic metabolite and a rat metabolite. It is an organochlorine compound and an aromatic amide. It is functionally related to a chloroacetic acid.
Names & identifiers
- Preferred name
- 2-chloro-N-(2,6-diethylphenyl)acetamide
- IUPAC
- 2-chloro-N-(2,6-diethylphenyl)acetamide
- English name
- N-CHLOROACETYL-2,6-DIETHYLANILINE
- Molecular formula
- C12H16ClNO
- Molecular weight
- 225.71
Names & synonyms
2-Chloro-N-(2,6-diethylphenyl)acetamide6967-29-92-Chloro-2',6'-diethylacetanilideDTXSID50219963CDEPA-2RefChem:469974DTXCID00142454621-691-0N-CHLOROACETYL-2,6-DIETHYLANILINEMFCD00124800Acetamide, 2-chloro-N-(2,6-diethylphenyl)-2-Chloro-N-(diethylphenyl)acetamide
Show more names
cdepaAKOS BBS-00004009Tetrahydrozoline Impurity 1à-chloro-2,6-diethylacetanilideN-(Chloroacetyl)-2,6-Diethylanilinalpha-Chloro-2,6-diethylacetanilideN-2,6-DIETHYLPHENYL-2-CHLORO ACETAMIDE
2-Chloro-N-(2,6-diethyl,phenyl)acetamide2-Chloro-N-(2,6-diethylphenyl)-acetamideChloro-N-(2,6-diethylphenyl)acetamide2-Chloro-2,6-diethylacetanilideN-2'-chloroacetyl-2,6-diethylanilineN-(2,6-diethylphenyl)-2-chloroacetamideCCRIS 72562-?Chloro-?(N-?2,?6-?diethyl phenyl)?acetamide
Database identifiers
- CAS
6967-29-9
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 29.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 196
Experimental & physicochemical properties
PesticidesPesticide degradation product
Melting Point135 - 136 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 128 · 128-130°C
- Boiling point
- 369.2 · 369.2±42.0 °C(Predicted)
- Density
- 1.131 · 1.131±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer, Under inert atmosphere
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 12.91 · 12.91±0.70(Predicted)
- form
- Solid
- color
- White to Off-White
- BRN
- 2111384 · 2111384
- Stability
- Moisture Sensitive
- CAS DataBase Reference
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
This chemical does not meet GHS hazard criteria for 6.2% (3 of 48) of reports.
Warning
H315 (93.8%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (93.8%)
Toxicology
USGS Health-Based Screening Levels for Evaluating Water-Quality
2-Chloro-2',6'-diethylacetanilide
Pesticide degradation product
Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP
Safety data
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
Chemistry & industry
Pharmacology
Metabolism/Metabolites2-Chloro-N-(2,6-diethylphenyl)acetamide is a known human metabolite of Alachlor and Butachlor.
Cellular LocationsMembrane
Applications
Uses2-Chloro-(N-2,6-diethyl phenyl)acetamide is a reagent used in the synthesis of novel inhibitors of signal transducer and activator of the transcription (STAT3) signalling pathway which is used in the treatment of cancers.
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
DefinitionChEBI: N-(2,6-diethylphenyl)-2-chloroacetamide is an aromatic amide obtained by formal condensation of the carboxy group of chloroacetic acid with the amnio group of 2,6-diethylaniline. It has a role as a bacterial xenobiotic metabolite, a human xenobiotic metabolite, a rat metabolite, a fungal xenobiotic metabolite, a genotoxin and a carcinogenic agent. It is an organochlorine compound and an aromatic amide. It is functionally related to a chloroacetic acid.
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