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2-(5-fluoro-2,3-dihydroinden-1-ylidene)propanedinitrile structure
2-(5-fluoro-2,3-dihydroinden-1-ylidene)propanedinitrile structure

2-(5-fluoro-2,3-dihydroinden-1-ylidene)propanedinitrile

Iupac Name:2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[4-(piperidin-1-ylmethyl)pyridin-2-yl]oxybut-2-enyl]acetamide
CAS No.: 118288-08-7
Molecular Weight:431.54836
Modify Date.: 2022-02-11 09:59
1. Names and Identifiers
1.1 Name
2-(5-fluoro-2,3-dihydroinden-1-ylidene)propanedinitrile
1.2 Synonyms

2-(5-fluoro-2,3-dihydro-1h-inden-1-ylidene)malononitrile AK258007 AKOS024328051 MCULE-2745703297

1.3 CAS No.
118288-08-7
1.4 CID
5282136
1.5 Molecular Formula
C24H22ClNO4 (isomer)
1.6 Inchi
InChI=1S/C22H29N3O4S/c26-21(18-30(27)17-20-7-6-14-28-20)23-9-2-5-13-29-22-15-19(8-10-24-22)16-25-11-3-1-4-12-25/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)/b5-2-
1.7 InChkey
KMZQAVXSMUKBPD-DJWKRKHSSA-N
1.8 Canonical Smiles
C1CCN(CC1)CC2=CC(=NC=C2)OCC=CCNC(=O)CS(=O)CC3=CC=CO3
1.9 Isomers Smiles
C1CCN(CC1)CC2=CC(=NC=C2)OC/C=C\CNC(=O)CS(=O)CC3=CC=CO3
2. Properties
3.1 Melting point
92.7-94.9°
3.1 Refractive index
1.598
3.1 Vapour pressure
1.12E-19mmHg at 25°C
3.1 Precise Quality
431.18800
3.1 PSA
103.88000
3.1 logP
3.85510
3. Safety and Handling
4.1 Safety Statements
24/25
4. 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

5. Computational chemical data
  • Molecular Weight: 431.54836g/mol
  • Molecular Formula: C24H22ClNO4
  • Compound Is Canonicalized: True
  • XLogP3-AA: 1.4
  • Exact Mass: 431.18787759
  • Monoisotopic Mass: 431.18787759
  • Complexity: 569
  • Rotatable Bond Count: 11
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 7
  • Topological Polar Surface Area: 104
  • Heavy Atom Count: 30
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 1
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAAsWAAAAAAAAAAB4AAAHgQQAAAADATl2ga8hJPIFEqoArl31EDCiCA1IjAI2KE+bNgMJnLktZuOOSjk1hHo6Ya4EAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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