Ethyl 4-dimethylaminobenzoate

Iupac Name：ethyl 4-(dimethylamino)benzoate

Molecular Weight：193.246

Modify Date.: 2022-10-26 08:31

Introduction: white crystalline powderChEBI: A benzoate ester that is ethyl benzoate substituted by a dimethylamino group at position 4. View more+

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1. Names and Identifiers

1.1 Name: Ethyl 4-dimethylaminobenzoate
1.2 Synonyms: 4-(Dimethylamino)benzoic Acid Ethyl Ester 4-(N,N-Dimethylamino)benzoic acid ethyl ester 4-DIMETHYLAMINOBENZOIC ACID ETHYL ESTER Benzoic acid, 4-(dimethylamino)-, ethyl ester Benzoic acid, p-(dimethylamino)-, ethyl ester EINECS 233-634-3 Ethyl 4-(dimethylamino)benzoate ETHYL 4-(N,N-DIMETHYLAMINO)BENZOATE ETHYL P-(N,N-DIMETHYLAMINO) BENZOATE ETHYL P-DIMETHYLAMINOBENZOATE Ethyl-4-(dimethylamino)benzolcarboxylat Ethyl-4-dimethylaminobenzoate MFCD00009115 parbenate RARECHEM AL BI 0079 SPEEDCURE EDB

1.3 CAS No.: 10287-53-3

1.4 CID: 25127

1.5 EINECS(EC#): 233-634-3

1.6 Molecular Formula: C11H15NO2 (isomer)

1.7 Inchi: InChI=1S/C11H15NO2/c1-4-14-11(13)9-5-7-10(8-6-9)12(2)3/h5-8H,4H2,1-3H3

1.8 InChkey: FZUGPQWGEGAKET-UHFFFAOYSA-N

1.9 Canonical Smiles: CCOC(=O)C1=CC=C(C=C1)N(C)C

1.10 Isomers Smiles: CCOC(=O)C1=CC=C(C=C1)N(C)C

2. Properties

2.1 Density: 1.061

2.1 Melting point: 62-65℃

2.1 Boiling point: 190-191°C 14mm，296.5 °C at 760 mmHg

2.1 Refractive index: 1.5353 (100 C)

2.1 Flash Point: 115 °C

2.1 Precise Quality: 193.11000

2.1 PSA: 29.54000

2.1 logP: 1.92930

2.1 Appearance: White Crystal Powder

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: white crystalline powder

2.4 Color/Form: White to pale yellow

2.5 pKa: 2.56±0.12(Predicted)

2.6 Water Solubility: insoluble

2.7 Stability: Stable. Incompatible with reducing agents, oxidizing agents, bases, acids.

2.8 StorageTemp: Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

3. Use and Manufacturing

3.1 Definition: ChEBI: A benzoate ester that is ethyl benzoate substituted by a dimethylamino group at position 4. Ethyl 4-dimethylaminobenzoateSupplier

3.2 GHS Classification: Signal: Danger
GHS Hazard Statements
Aggregated GHS information provided by 118 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 113 of 118 companies. For more detailed information, please visit ECHA C&L website

Of the 2 notification(s) provided by 5 of 118 companies with hazard statement code(s):

H302 (60%): Harmful if swallowed [Warning Acute toxicity, oral]
H360 (40%): May damage fertility or the unborn child [Danger Reproductive toxicity]
H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P201, P202, P264, P270, P273, P281, P301+P312, P308+P313, P330, P391, P405, and P501

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S26;S37/39

4.1 RIDADR: NONH for all modes of transport

4.1 WGK Germany: 3

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in CDCl3

13C NMR : Predict

1H NMR : 400 MHz in CDCl3

1H NMR : Predict

Predict 1H proton NMR

IR : KBr disc

IR : nujol mull

Raman : 4880 A,200 M,powder

Mass

Mass spectrum (electron ionization)

7. Other Information

7.0 Usage: Ethyl 4-dimethylaminobenzoate is employed as a photoinititator in cell encapsulation applications. It is also useful for organic synthesis. Further, it is used in UV-curing coatings and inks for the initiation of photo polymerization of unsaturated prepolymers. In addition to this, it acts as a active pharmaceutical ingredient intermediate.

7.1 BRN: 2210233

7.2 Chemical Properties: white crystalline powder

7.3 Definition: ChEBI: A benzoate ester that is ethyl benzoate substituted by a dimethylamino group at position 4.

8. Computational chemical data

Molecular Weight: 193.246g/mol
Molecular Formula: C₁₁H₁₅NO₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 193.110278721
Monoisotopic Mass: 193.110278721
Complexity: 184
Rotatable Bond Count: 4
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 29.5
Heavy Atom Count: 14
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAAAAAADAihmAYyyIMABACIAiTSSACCAAAlAgAIiAEIbMgIJjLAtZmGMQhkwAFI6YeY2SOeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

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4-(dimethylamino)-benzoic acid ethyl ester CAS 10287-53-3

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Ethyl 4-dimethylaminobenzoate CAS 10287-53-3