Ethyl 4-dimethylaminobenzoylformate
Basic information
- CAS
41116-24-9- Standard SMILES
CCOC(=O)C(=O)c1ccc(N(C)C)cc1- InChIKey
IEQWYUJSPBZCTP-UHFFFAOYSA-N- Molecular formula
- C12H15NO3
- Average molar mass
- 221.25 g/mol
- Monoisotopic mass
- 221.10519334
Names & identifiers
- Preferred name
- Ethyl 4-dimethylaminobenzoylformate
- IUPAC
- ethyl 2-[4-(dimethylamino)phenyl]-2-oxoacetate
- English name
- Ethyl 4-dimethylaminobenzoylformate
- Molecular formula
- C12H15NO3
- Molecular weight
- 221.25
Names & synonyms
41116-24-9Ethyl 4-dimethylaminobenzoylformateEthyl 2-(4-(dimethylamino)phenyl)-2-oxoacetateethyl 2-[4-(dimethylamino)phenyl]-2-oxoacetateMFCD00963025ethyl [4-(dimethylamino)phenyl](oxo)acetateNSC525211SCHEMBL2124043DTXSID60326192IEQWYUJSPBZCTP-UHFFFAOYSA-NAKOS023104686FS-4575
Show more names
ETHYL 4-(N,N-DIMETHYLAMINO)BENZOYLFORMATE(4-Dimethylaminophenyl)oxoacetic acid ethyl esterBenzeneacetic acid, 4-(dimethylamino)-α-oxo-, ethyl ester
NSC-525211SB79684ethyl 4-dimethylaminobenzoylformate, AldrichCPREthyl2-(4-(dimethylamino)phenyl)-2-oxoacetateH79522ethyl 2-[4-(dimethylamino)phenyl]-2-oxo-acetateF023025benzeneacetic acid, 4-(dimethylamino)-.alpha.-oxo-, ethyl ester
Database identifiers
- CAS
41116-24-9- PubChem CID
- 352160
- DTXSID
DTXSID60326192- EC Number
- 675-583-3
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 46.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 255
Physicochemical properties
- Melting point
- 92 · 92-93°C
- Boiling point
- 343.1 · 343.1±25.0 °C(Predicted)
- Density
- 1.131 · 1.131±0.06 g/cm3(Predicted)
- pka
- -0.22 · -0.22±0.12(Predicted)
- form
- solid
- InChI
- 1S/C12H15NO3/c1-4-16-12(15)11(14)9-5-7-10(8-6-9)13(2)3/h5-8H,4H2,1-3H3
- InChIKey
- IEQWYUJSPBZCTP-UHFFFAOYSA-N
- SMILES
- CCOC(=O)C(=O)c1ccc(cc1)N(C)C
- UNSPSC Code
- 12352200 · 12352200
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H319-H315
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
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
H315 (100%): 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H335-H319-H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Upstream & downstream products
Downstream products
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Related reactions
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Compound notes
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