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Home> Hot Product Listed 4   > 4,7-Epoxyisobenzofuran-1,3-dione,4-ethylhexahydro-7-methyl-,(3aR,4S,7R,7aS)-rel-(9CI)
85509-19-9 structure

4,7-Epoxyisobenzofuran-1,3-dione,4-ethylhexahydro-7-methyl-,(3aR,4S,7R,7aS)-rel-(9CI)

Iupac Name:bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane
CAS No.:85509-19-9
Molecular Weight:315.39300
Molecular Formula:C7H4CL2N2O4 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3
InChkey
FQKUGOMFVDPBIZ-UHFFFAOYSA-N
Canonical Smiles
C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F
Properties
Melting Point
51-53ºC
Refractive Index
1.563
HS Code
2933990015
Safety and Handling
Risk Statements
R61; R22; R40; R51/53
Safety Statements
S53-S45-S61
Transport
UN 2588
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Carcinogenicity, Category 2

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

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H351 Suspected of causing cancer

H411 Toxic to aquatic life with long lasting effects

H360D

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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

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

P330 Rinse mouth.

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:315.39300g/mol
  • Molecular Formula:C7H4CL2N2O4
  • Compound Is Canonicalized:True
  • Exact Mass:315.1
  • Monoisotopic Mass:315.1
  • Complexity:333
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:30.7A^2
  • Heavy Atom Count:22
  • 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: AAADccB7AYgAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHRAIAAAACACAMAx3EIYIEAGi ACBDJAASAAswgIANyAAIAIiIKCKAERCAIAAogAAIiAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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