Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Others
Fosaprepitant Enantiomer structure
Fosaprepitant Enantiomer structure

Fosaprepitant Enantiomer

Iupac Name:4-prop-2-enoxybenzaldehyde
CAS No.:40663-68-1
Molecular Weight:162.188
1. Names and Identifiers
1.1 Name
Fosaprepitant Enantiomer
1.2 CAS No.
40663-68-1
1.3 CID
95942
1.4 Molecular Formula
C9H8F2O2 (isomer)
1.5 Inchi
InChI=1S/C10H10O2/c1-2-7-12-10-5-3-9(8-11)4-6-10/h2-6,8H,1,7H2
1.6 InChkey
TYNJQOJWNMZQFZ-UHFFFAOYSA-N
1.7 Canonical Smiles
C=CCOC1=CC=C(C=C1)C=O
1.8 Isomers Smiles
C=CCOC1=CC=C(C=C1)C=O
2. 3D Conformer
3. Properties
3.1 Melting Point
150-152 °C
3.2 Boiling Point
654.0±55.0 °C(Predicted)
3.3 Refractive Index
n20/D 1.568(lit.)
4. Safety and Handling
4.1 Risk Statements
R43
4.2 Safety Statements
36/37-37/39-26
4.3 HazardClass
IRRITANT
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H317 May cause an allergic skin reaction

Precautionary statement(s)
Prevention

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:162.188g/mol
  • Molecular Formula:C9H8F2O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.4
  • Exact Mass:162.068
  • Monoisotopic Mass:162.068
  • Complexity:146
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:26.3A^2
  • Heavy Atom Count:12
  • 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: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASgmAIwBoAABACI AihSgAACCAAkIAAIiAEGCMgMJjKENRqCOSCkwBEIqYeIzADOIAAAAAAAAABAAAAAAAAAAAAAAAAA AA==
8. Recommended Suppliers
Global27SuppliersView all >>
  • Products:Sales of chemical products
  • Tel:86-135-88316301
  • Email:yali.liang@alicechem.com
4-ALLYLOXYBENZALDEHYDE
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 1 USD/Gram
  • Time: 2021/04/15
Inquire
  • Products:Chlorodimethylsilane;1,1,3,3-tetramethyldisiloxane
  • Tel:0086-531-58773055
4-(ALLYLAMINO)BENZOIC ACID
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2018/11/21
Inquire
  • Products:building blocks, synthetic intermediates, custom synthesis
  • Tel:1-631-5046093
4-ALLYLOXYBENZALDEHYDE
  • Purity:99%Packing: 200kg/bag FOB
  • Price: Inquiry USD/Gram
  • Time: 2016/03/29
Inquire
  • Tel:+86-571-87396430 87396432
4-(Allyloxy)benzaldehyde
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2019/02/23
Inquire
  • Tel:0086-21-50563169
4-Allyloxybenzaldehyde
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2019/02/22
Inquire