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Home> Hot Product Listed 1   > 1H-Phosphole,2,5-dihydro-1-methoxy-, 1-oxide
59-43-8 structure

1H-Phosphole,2,5-dihydro-1-methoxy-, 1-oxide

Iupac Name:2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride
CAS No.:59-43-8
EINECS(EC#): 240-414-0
Molecular Weight:300.81
Molecular Formula:C15H12CLN3 (isomer)
Names and Identifiers
Synonyms

[2-(decanoyloxymethyl)-3-octanoyloxy-2-(octanoyloxymethyl)propyl] decanoate 1-Methoxy-1-oxo-3-phospholene 1-Methoxy-2,5-dihydro-1H-phosphole 1-oxide 1-Methoxy-3-phospholene 1-oxide 3-Phospholene,1-methoxy-, 1-oxide (7CI,8CI)

Inchi
InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1
InChkey
MYVIATVLJGTBFV-UHFFFAOYSA-M
Canonical Smiles
CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.[Cl-]
Properties
Density
1.363
Melting Point
128 - 129
Refractive Index
1.5630 (estimate)
Flash Point
211.5°C
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:300.81g/mol
  • Molecular Formula:C15H12CLN3
  • Compound Is Canonicalized:True
  • Exact Mass:300.081
  • Monoisotopic Mass:300.081
  • Complexity:269
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:104A^2
  • Heavy Atom Count:19
  • 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:2
  • CACTVS Substructure Key Fingerprint: AAADceBzoABEAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAAAB4AAAHgQQCAAADAjh3wavsZdMEgik AxZnZACA8KlxCLgBWDQ4RBiAOIJgyUAERAgsQAPISCKgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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