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Home> Hot Product Listed T   > T6618748
31570-04-4 structure

T6618748

CAS No.:31570-04-4
Molecular Weight:646.921581
Molecular Formula:C16H16FN3O3 (isomer)
Names and Identifiers
Synonyms

1-(2-methylfuran-3-carbonyl)-n-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-amine MCULE-5588820436 MOLPORT-009-078-343 Z645886188 ZINC48251460

Inchi
InChI=1/C42H63O3P/c1-37(2,3)28-19-22-34(31(25-28)40(10,11)12)43-46(44-35-23-20-29(38(4,5)6)26-32(35)41(13,14)15)45-36-24-21-30(39(7,8)9)27-33(36)42(16,17)18/h19-27H,1-18H3
Canonical Smiles
CC(C)(C)C1=CC(=C(C=C1)OP(OC2=C(C=C(C=C2)C(C)(C)C)C(C)(C)C)OC3=C(C=C(C=C3)C(C)(C)C)C(C)(C)C)C(C)(C)C
Properties
Melting Point
181-184℃
Safety and Handling
Transport
20kgs
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
FULL JOINT 10000_100000 view >
Registered companies:
Registrant / Supplier details Latest dossier received
Addivant UK Ltd 2010
Addivant UK Ltd (JVAS) 2010
Addivant UK Ltd (JVGS) 2010
more >
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:646.921581g/mol
  • Molecular Formula:C16H16FN3O3
  • Exact Mass:646.451482
  • Monoisotopic Mass:646.451482
  • Complexity:823
  • Rotatable Bond Count:12
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:27.7
  • Heavy Atom Count:46
  • 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
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