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Home> Hot Product Listed M   > MOLPORT-007-193-497
1137-12-8 structure

MOLPORT-007-193-497

CAS No.:1137-12-8
Molecular Weight:204.357
Molecular Formula:C18H19N5O (isomer)
Names and Identifiers
Synonyms

MCULE-8749277678 n-[1-(2,5-dimethoxyphenyl)ethyl]-2-[5-(3-methoxyphenyl)-2h-1,2,3,4-tetrazol-2-yl]acetamide PB229779536 Z97735976

Inchi
InChI=1S/C15H24/c1-13(2)6-5-7-14(3)9-8-10-12(11(9)13)15(10,14)4/h9-12H,5-8H2,1-4H3/t9-,10-,11-,12-,14+,15+/m1/s1
InChkey
WCEIQUQVIOGRBF-YTDSDZJUSA-N
Canonical Smiles
CC1(CCCC2(C3C1C4C2(C4C3)C)C)C
Isomers Smiles
C[C@]12CCCC([C@@H]3[C@H]1CC4C3C24C)(C)C
Properties
Vapour
0.0614mmHg at 25°C
Refractive Index
n20/D 1.493
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 1137-12-8 EC: MOLPORT-007-193-497 ·ECHA C&L Inventory for CAS: CAS: 1137-12-8 EC: MOLPORT-007-193-497
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H400 Very toxic to aquatic life

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:204.357g/mol
  • Molecular Formula:C18H19N5O
  • Compound Is Canonicalized:True
  • Exact Mass:204.188
  • Monoisotopic Mass:204.188
  • Complexity:342
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:0
  • Topological Polar Surface Area:0A^2
  • Heavy Atom Count:15
  • Defined Atom Stereocenter Count:6
  • 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: AAADceBwAAAAAAAAAAAAAAAAGAAAAYMGAAAAAAAABgAYAAAAAAAAGAAAAAAADwCAAAACAAAAAAAA AAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgMAPgAAAAAAAAACAAAQAACAAAQAACAAA AA==
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