Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >   /  Feed Additives  /  Pharmaceuticals and Biochemicals  /  Food & Feed Additives  /  Syntheses Material Intermediates  /  Pharmaceutical Intermediates
Ethyl 3-(2-cyanoethyl)-2-(difluoromethyl)phenylacetate structure
Ethyl 3-(2-cyanoethyl)-2-(difluoromethyl)phenylacetate structure

Ethyl 3-(2-cyanoethyl)-2-(difluoromethyl)phenylacetate

Iupac Name:carboxymethyl(trimethyl)azanium;hydroxide
CAS No.:590-47-6
Molecular Weight:135.16
1. Names and Identifiers
1.1 Name
Ethyl 3-(2-cyanoethyl)-2-(difluoromethyl)phenylacetate
1.2 CAS No.
590-47-6
1.3 CID
24884197
1.4 Molecular Formula
C13H18O3S (isomer)
1.5 Inchi
InChI=1S/C5H11NO2.H2O/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H2
1.6 InChkey
NJZRLXNBGZBREL-UHFFFAOYSA-N
1.7 Canonical Smiles
C[N+](C)(C)CC(=O)[O-].O
1.8 Isomers Smiles
C[N+](C)(C)CC(=O)[O-].O
2. Properties
2.1 Melting Point
309-314°C
3. Safety and Handling
3.1 Risk Statements
20/21/22-36/37/38
3.2 Safety Statements
24/25-36-26
4. 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

5. Computational chemical data
  • Molecular Weight:135.16g/mol
  • Molecular Formula:C13H18O3S
  • Compound Is Canonicalized:True
  • Exact Mass:135.09
  • Monoisotopic Mass:135.09
  • Complexity:93.1
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:38.3A^2
  • Heavy Atom Count:9
  • 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:2
  • CACTVS Substructure Key Fingerprint: AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACAAAAADBgAQCCAMAAgAI AACQCAAAAAAAAAAAAACIAAACAAAAACAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
7. Recommended Suppliers
Global58SuppliersView all >>
  • Products:Manufacture & Supply Biopharm Chemical, Specialty Chemical, PetroChemical.
  • Tel:86-592-8883942
  • Email:sale@amitychem.com
Factory Supply Betaine Monohydrate
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 0.1 USD/Kilogram
  • Time: 2021/03/09
Inquire
  • Products:Cosmetic Raw Materials,solvents,etc.
  • Tel:86-311-66562153
  • Email:sales7@crovellbio.com
Betaine monohydrate with high purity CAS:590-47-6
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 1 USD/Kilogram
  • Time: 2021/05/11
Inquire
  • Products:o-Phthalaldehyde, Methoxyammonium chloride
  • Tel:86-592-5360779
  • Email:sales@luyunjiachem.com
Betaine monohydrate
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2021/04/25
Inquire
  • Products:Pimobendan, Rifabutin
  • Tel:86-29-62599512
High purity Betaine monohydrate 590-47-6in stock immediately delivery good supplier
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 1 USD/Kilogram
  • Time: 2019/02/26
Inquire
  • Products:medical intermediateadditives of cosmetics(CAS NO.127-82-2)plasticizer(CAS NO.1732-10-1)additives using welting(CAS NO.635-51-8)food additives for nutrient supplements,antiseptic substance
  • Tel:86-27-88660577
Methanaminium,1-carboxy-N,N,N-trimethyl-, hydroxide (1:1)
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2017/05/24
Inquire