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AKOS027436233 structure
AKOS027436233 structure

AKOS027436233

Iupac Name:triphenyl-(4-triphenylsilylphenyl)silane
CAS No.: 18856-08-1
Molecular Weight:594.89000
Modify Date.: 2021-12-13 14:20
1. Names and Identifiers
1.1 Name
AKOS027436233
1.2 Synonyms

2-(3-carboxyphenyl)-4-fluorobenzoic acid 5-fluoro-[1,1'-biphenyl]-2,3'-dicarboxylic acid 5-fluoro[1,1'-biphenyl]-2,3'-dicarboxylic acid AK494291 DTXSID40689893 mfcd18320249

1.3 CAS No.
18856-08-1
1.4 CID
297509
1.5 Molecular Formula
C13H15N3O3S2 (isomer)
1.6 Inchi
InChI=1S/C42H34Si2/c1-7-19-35(20-8-1)43(36-21-9-2-10-22-36,37-23-11-3-12-24-37)41-31-33-42(34-32-41)44(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40/h1-34H
1.7 InChkey
DETFWTCLAIIJRZ-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC=C(C=C1)[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=C(C=C4)[Si](C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7
1.9 Isomers Smiles
C1=CC=C(C=C1)[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=C(C=C4)[Si](C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7
2. Properties
3.1 Melting point
345℃
3.1 Refractive index
1.67
3.1 Vapour pressure
9.83E-16mmHg at 25°C
3.1 Precise Quality
594.22000
3.1 logP
4.44140
3. 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

4. Computational chemical data
  • Molecular Weight: 594.89000g/mol
  • Molecular Formula: C13H15N3O3S2
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 594.21990415
  • Monoisotopic Mass: 594.21990415
  • Complexity: 661
  • Rotatable Bond Count: 8
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 0
  • Topological Polar Surface Area: 0
  • Heavy Atom Count: 44
  • 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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Benzene,1,4-bis(triphenylsilyl)-
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triphenyl-(4-triphenylsilylphenyl)silane
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