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Home> Hot Product Listed 1   > 1-Phthalazinecarbonitrile
35661-40-6 structure

1-Phthalazinecarbonitrile

Iupac Name:(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoic acid
CAS No.:35661-40-6
Molecular Weight:387.43
Molecular Formula:C13H14O9 (isomer)
Names and Identifiers
Synonyms

AC1L46F6 AC1Q4R5E ai3-27503 AKOS022635341 CTK2H7275 DTXSID60227731 phthalazine carbonitrile phthalazine-1-carbonitrile SCHEMBL1998195

Inchi
InChI=1S/C24H21NO4/c26-23(27)22(14-16-8-2-1-3-9-16)25-24(28)29-15-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h1-13,21-22H,14-15H2,(H,25,28)(H,26,27)/t22-/m0/s1
InChkey
SJVFAHZPLIXNDH-QFIPXVFZSA-N
Canonical Smiles
C1=CC=C(C=C1)CC(C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
Properties
Density
1.03
Melting Point
180-187 °C(lit.)
Boiling Point
725.9°C at 760 mmHg
Refractive Index
-39.5 ° (C=1, DMF)
Alpha
-38 o (C=1,DMF)
Safety and Handling
Risk Statements
36/37/38
Safety Statements
22-24/25-26
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 35661-40-6 EC: 1-Phthalazinecarbonitrile ·ECHA C&L Inventory for CAS: CAS: 35661-40-6 EC: 1-Phthalazinecarbonitrile
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:387.43g/mol
  • Molecular Formula:C13H14O9
  • Compound Is Canonicalized:True
  • Exact Mass:387.147
  • Monoisotopic Mass:387.147
  • Complexity:551
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:75.6A^2
  • Heavy Atom Count:29
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB6OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGABUAAAHgAQCAAADSjhmAYwCILABgCI AiDSGAACAAAgAAAIiIGIAIkKIDKAkTGMYAAk1gEYiAeYyPCOgAAAAAAQAAAAAAAAACAAAQAACAAA AA==
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