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Home> Encyclopedia > Hot Product Listed 6   > 6(5H)-Phenanthridinone,1-chloro-3-nitro-
1434-54-4 structure

6(5H)-Phenanthridinone,1-chloro-3-nitro-

Iupac Name:(3S,8S,9S,10R,13S,14S,16R,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,
7,8,9,11,12,14,15,16,
17-dodecahydro-1H-cyclopenta[a]phenanthrene-16-carbonitrile
CAS No.:1434-54-4
EINECS(EC#): 221-320-9
Molecular Weight:341.48704
Molecular Formula:C18H26N4OS (isomer)
Names and Identifiers
Synonyms

1-chloro-3-nitro-5,6-dihydrophenanthridin-6-one 1-chloro-3-nitro-5h-phenanthridin-6-one 1-chloro-3-nitrophenanthridin-6(5h)-one AC1L5OPG AC1Q1YTQ CHEMBL2357600 CTK4F8349 DTXSID30299187 NSC 128622 nsc128622 nsc-128622 PL015233 PL015234 smr001797608 ZINC16930124

Inchi
InChI=1/C22H31NO2/c1-13(24)20-14(12-23)10-19-17-5-4-15-11-16(25)6-8-21(15,2)18(17)7-9-22(19,20)3/h4,14,16-20,25H,5-11H2,1-3H3/t14-,16-,17+,18-,19-,20-,21-,22-/m0/s1
Canonical Smiles
CC(=O)C1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C#N
Isomers Smiles
CC(=O)[C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)
O)C)C)C#N
Properties
Boiling Point
435.8°Cat760mmHg
Vapour
1.82E-12mmHg at 25°C
Refractive Index
1.558
Flash Point
229.1°C
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:341.48704g/mol
  • Molecular Formula:C18H26N4OS
  • XLogP3-AA:3.4
  • Exact Mass:341.235479
  • Monoisotopic Mass:341.235479
  • Complexity:673
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:61.1
  • Heavy Atom Count:25
  • Defined Atom Stereocenter Count:8
  • 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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