Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Organic Intermediate  /  Others  /  Laboratory Chemicals
5-[4-chloro-1-(2,2-difluoroethyl)-1H-pyrazol-3-yl]-1,3,4-thiadiazol-2-amine structure
5-[4-chloro-1-(2,2-difluoroethyl)-1H-pyrazol-3-yl]-1,3,4-thiadiazol-2-amine structure

5-[4-chloro-1-(2,2-difluoroethyl)-1H-pyrazol-3-yl]-1,3,4-thiadiazol-2-amine

Iupac Name:[(3S,3aS,6R,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CAS No.:87-33-2
Molecular Weight:236.136
1. Names and Identifiers
1.1 Name
5-[4-chloro-1-(2,2-difluoroethyl)-1H-pyrazol-3-yl]-1,3,4-thiadiazol-2-amine
1.2 Synonyms

1,3,4-Thiadiazol-2-amine, 5-[4-chloro-1-(2,2-difluoroethyl)-1H-pyrazol-3-yl]-

1.3 CAS No.
87-33-2
1.4 CID
6883
1.5 Inchi
InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4+,5-,6-/m1/s1
1.6 InChkey
MOYKHGMNXAOIAT-JGWLITMVSA-N
1.7 Canonical Smiles
C1C(C2C(O1)C(CO2)O[N+](=O)[O-])O[N+](=O)[O-]
1.8 Isomers Smiles
C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O[N+](=O)[O-])O[N+](=O)[O-]
2. 3D Conformer
3. Properties
3.1 Density
1.45±0.1 g/cm3(Predicted)
3.2 Melting Point
69 C
3.3 Boiling Point
382.3±52.0 °C(Predicted)
3.4 Refractive Index
1.537
4. Safety and Handling
4.1 Risk Statements
R5;R22
4.2 Safety Statements
S36
4.3 HazardClass
1.1A
4.4 PackingGroup
II
4.5 Transport
UN 2907
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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:236.136g/mol
  • Molecular Formula:
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.3
  • Exact Mass:236.028
  • Monoisotopic Mass:236.028
  • Complexity:268
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:129A^2
  • Heavy Atom Count:16
  • Defined Atom Stereocenter Count:4
  • 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: AAADccBjPAAAAAAAAAAAAAAAAAAAASJAAAAAAAAAAAASAAAAAAAAGgAEAAAACBSggAIAAAAARAAB AAAAAQAAAAAAAAAAAAAAAAABAAIAAAACAAAFAAACAAHAYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
8. Recommended Suppliers
Global135SuppliersView all >>
  • Products:xylazine hcl,phenacetin,4-Methylpropiophenone,(2-Bromoethyl)benzene,4-Methoxybenzoyl chloride
  • Tel:86-311-17798046959
  • Email:lisa@hbyingong.com
ChP2020 Isosorbide dinitrate CAS 87-33-2
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 50 USD/Gram
  • Time: 2021/08/09
Inquire
  • Products:Cosmetic Raw Materials,solvents,etc.
  • Tel:86-311-66562153
  • Email:breeduan@crovellbio.com
Factory supply isosorbide dinitrate Cas 87-33-2 from China
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 10 USD/Kilogram
  • Time: 2021/07/05
Inquire
  • Products:Pharmaceutical raw materials,Chemical reagent, Food aditives,Plant ExtracPharmaceutical and pesticide intermediates.
  • Tel:86-431-81915458
  • Email:cathytan@jltely.com
Isosorbide dinitrate
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 1 USD/Gram
  • Time: 2020/11/27
Inquire
  • Products:Manufacture & Supply Biopharm Chemical, Specialty Chemical, PetroChemical.
  • Tel:86-592-8883942
  • Email:sale@amitychem.com
Factory Supply Isosorbide dinitrate
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 0.1 USD/Kilogram
  • Time: 2021/03/09
Inquire
  • Products:Chemical products
  • Tel:86-571-88938639
  • Email:sales-gc@chinadayangchem.com
isosorbide dinitrate
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 3 USD/Kilogram
  • Time: 2019/12/20
Inquire