Benzoylprop-ethyl
Basic information
- CAS
22212-55-1- Standard SMILES
CCOC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(Cl)c(Cl)c1- InChIKey
SLCGUGMPSUYJAY-UHFFFAOYSA-N- Molecular formula
- C18H17Cl2NO3
- Average molar mass
- 366.2 g/mol
- Monoisotopic mass
- 365.0585488
Overview
Benzoylprop-ethyl is a member of benzamides.
Names & identifiers
- Preferred name
- Benzoylprop-ethyl
- IUPAC
- ethyl 2-(N-benzoyl-3,4-dichloroanilino)propanoate
- English name
- Ethyl 2-[benzoyl-(3,4-dichlorophenyl)amino]propanoate
- Molecular formula
- C18H17Cl2NO3
- Molecular weight
- 366.24
Names & synonyms
Benzoylprop-ethyl22212-55-1EndavenSuffixAlanine, N-benzoyl-N-(3,4-dichlorophenyl)-, ethyl ester95764D9P7DFX-2182DTXSID7040281Ethyl-2-(N-benzoyl-3,4-dichloroanilino)propionateRefChem:118812DTXCID5020281244-845-5
Show more names
fx2182EnavenEndavansd30,053suffix25Shellffix
H04Q4O243CKarakholBENZOYLPROP ETHYLSuffix 25FX 2182ethyl 2-(N-benzoyl-3,4-dichloroanilino)propanoateSD 30,053N-Benzoyl-N-(3,4-dichlorophenyl)-DL-alanine ethyl ester
Database identifiers
- CAS
22212-55-1- PubChem CID
- 31068
- DTXSID
DTXSID7040281- ChEBI
CHEBI:82171- UNII
- 95764D9P7D
- EC Number
- 244-845-5
- Nikkaji
- J11.422G
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 46.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 440
Experimental & physicochemical properties
LogP4.57
Human DrugsPharmaceuticals
Physicochemical properties
- Melting point
- 70.5 °C · 70.5°C
- Boiling point
- 493.4 · 493.4±45.0 °C(Predicted)
- Density
- 1.3307 · 1.3307 (rough estimate)
- refractive index
- 1.614 · 1.6140 (estimate)
- pka
- -1.87 · -1.87±0.50(Predicted)
- form
- Crystalline Powder
- Water Solubility
- 20 mg/L · 20mg/L(25 ºC)
- BRN
- 2899940 · 2899940
- Henry's Law Constant
- 1.2 · 1.2×104 mol/(m3Pa) at 25℃, Ebert et al. (2023)
- Major Application
- agricultureenvironmental
- InChI
- 1S/C18H17Cl2NO3/c1-3-24-18(23)12(2)21(14-9-10-15(19)16(20)11-14)17(22)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3
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: Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)
Hazard information
Hazard Classes and Categories
Acute Tox. 4 (100%)
Acute toxicity - category 4
Acute Tox. 4 *
Toxicology
Acute Toxicity LinkChemical: BENZOYLPROP ETHYL
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- UE7550000
- ridadr
- UN3082 9/PG 3
- hs_code
- 29242990
- Toxicity
- LD50 oral in rabbit: 1gm/kg
- risk_code
- 22-50/53
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- Xn,N
- safety_code
- 24-60-61
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Uses & manufacturing
Use Classification
Pharmaceuticals
HERBICIDES
Applications
DescriptionBenzoylprop-ethyl is an obsolete herbicide once used to selectively control wild oats in a variety of field crops. Other than its moderate aqueous solubility, very little information has been published regarding its environmental fate, ecotoxicity nor its impact on human health.
UsesBenzoylprop-ethyl is used as a pesticide in agriculture.
Additional notes
DefinitionChEBI: Benzoylprop-ethyl is a member of benzamides.
Suppliers
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Related reactions
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Compound notes
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