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Home> Hot Product Listed M   > MOLPORT-005-289-498
106325-08-0 structure

MOLPORT-005-289-498

Iupac Name:1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CAS No.:106325-08-0
Molecular Weight:329.76
Molecular Formula:C20H18N6O3 (isomer)
Names and Identifiers
Synonyms

2-(oxolan-2-ylmethyl)-3h-isoindol-1-imine AKOS032397341 hydrobromide

Inchi
InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2
InChkey
ZMYFCFLJBGAQRS-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C(C(=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl
Isomers Smiles
C1=CC=C(C(=C1)[C@@H]2[C@@](O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl
Properties
Vapour
0mmHg at 25°C
Refractive Index
1.659
Safety and Handling
Risk Statements
40-51/53-62-63
Safety Statements
36/37-46-61
Transport
UN 3077
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 106325-08-0 EC: MOLPORT-005-289-498 ·ECHA C&L Inventory for CAS: CAS: 106325-08-0 EC: MOLPORT-005-289-498
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Carcinogenicity, Category 2

Reproductive toxicity, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H351 Suspected of causing cancer

H361 Suspected of damaging fertility or the unborn child

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

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

P273 Avoid release to the environment.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

P391 Collect spillage.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:329.76g/mol
  • Molecular Formula:C20H18N6O3
  • Compound Is Canonicalized:True
  • Exact Mass:329.073
  • Monoisotopic Mass:329.073
  • Complexity:421
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:43.2A^2
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccB7IQAEAAAAAAAAAAAAEgAAAWAAAAAwYAAAAAAAAAAB0AAAHwIIAAAADFbhmC41EIYIFACi AiBDJAASAAswhYAdyAAICoiKLiKBuxmHMAAuwAMYqAeQwOAOgAAAAAABAAAAAAAAAAIAAAAAAAAA AA==
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