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Home> Hot Product Listed T   > Titanium(1+), (acetonitrile)chlorobis(h5-2,4-cyclopentadien-1-yl)-, (T-4)-tetrachloroferrate(1-)
121062-08-6 structure

Titanium(1+), (acetonitrile)chlorobis(h5-2,4-cyclopentadien-1-yl)-, (T-4)-tetrachloroferrate(1-)

CAS No.:121062-08-6
Molecular Weight:1024.17796
Molecular Formula:C19H21FN2O3S (isomer)
Names and Identifiers
Synonyms

AC1L4T9V bis(cyclopentadienyl)acetonitrilechlorotitanium (iv) tetrachloroferrate (iii) CTK5H2081 OR377331 titanium(1+), (acetonitrile)chlorobis(eta5-2,4-cyclopentadien-1-yl)-, (t-4)-tetrachloroferrate(1-)

Inchi
InChI=1S/C50H69N15O9/c1-3-4-16-36(59-29(2)66)44(69)65-41-25-42(67)55-20-11-10-18-35(43(51)68)60-47(72)39(23-31-26-57-34-17-9-8-15-33(31)34)63-45(70)37(19-12-21-56-50(52)53)61-46(71)38(22-30-13-6-5-7-14-30)62-48(73)40(64-49(41)74)24-32-27-54-28-58-32/h5-9,13-15,17,26-28,35-41,57H,3-4,10-12,16,18-25H2,1-2H3,(H2,51,68)(H,54,58)(H,55,67)(H,59,66)(H,60,72)(H,61,71)(H,62,73)(H,63,70)(H,64,74)(H,65,69)(H4,52,53,56)/t35-,36-,37-,38+,39-,40-,41-/m0/s1
InChkey
JDKLPDJLXHXHNV-MFVUMRCOSA-N
Canonical Smiles
CCCCC(C(=O)NC1CC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC2=CN=CN2)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)N)NC(=O)C
Isomers Smiles
CCCC[C@@H](C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)
[C@H](NC(=O)[C@@H](NC1=O)CC2=CN=CN2)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=
CC=C54)C(=O)N)NC(=O)C
Properties
Density
1.637
Boiling Point
265.7 °C at 760 mmHg
Refractive Index
1.669
Flash Point
196.4°C
Safety and Handling
Risk Statements
22
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:1024.17796g/mol
  • Molecular Formula:C19H21FN2O3S
  • Exact Mass:1023.540269
  • Monoisotopic Mass:1023.540269
  • Complexity:1950
  • Rotatable Bond Count:17
  • Hydrogen Bond Donor Count:13
  • Hydrogen Bond Acceptor Count:10
  • Topological Polar Surface Area:385
  • Heavy Atom Count:74
  • Defined Atom Stereocenter Count:7
  • 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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