Products
  • Products
  • Buy offers
  • Encyclopedia
  • Msds lib
  • Synthesis
  • Reach Info
  • Suppliers
Home> Hot Product Listed 1   > 1-Phthalazinecarbonitrile
80474-14-2 structure

1-Phthalazinecarbonitrile

Iupac Name:[(9R,10S,13S,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CAS No.:80474-14-2
Molecular Weight:500.573
Molecular Formula:C13H14O9 (isomer)
Names and Identifiers
Synonyms

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

Inchi
InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13?,15?,16?,18?,19?,22-,23-,24-,25-/m0/s1
InChkey
WMWTYOKRWGGJOA-KXBWIIEKSA-N
Canonical Smiles
CCC(=O)OC1(C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C)C(=O)SCF
Isomers Smiles
CCC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=
O)C=C[C@@]43C)F)F)O)C)C)C(=O)SCF
Properties
Density
1.03
Melting Point
275 °C
Boiling Point
725.9°C at 760 mmHg
Refractive Index
31 ° (C=1, Dioxane)
Safety and Handling
Safety Statements
S22;S24/25
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 80474-14-2 EC: 1-Phthalazinecarbonitrile ·ECHA C&L Inventory for CAS: CAS: 80474-14-2 EC: 1-Phthalazinecarbonitrile
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1B

Specific target organ toxicity \u2013 repeated exposure, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H360 May damage fertility or the unborn child

H373 May cause damage to organs through prolonged or repeated exposure

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

P314 Get medical advice/attention if you feel unwell.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:500.573g/mol
  • Molecular Formula:C13H14O9
  • Compound Is Canonicalized:True
  • XLogP3-AA:4
  • Exact Mass:500.184
  • Monoisotopic Mass:500.184
  • Complexity:984
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:106A^2
  • Heavy Atom Count:34
  • Defined Atom Stereocenter Count:4
  • Undefined Atom Stereocenter Count:5
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB4OYBAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwQACAAAD1SgwAKCCAAABgiI AqDSCAIAAAAgABAICAFAAEgAEBIgAQQCQAAEgAAIAYPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAA AA==
Recommended Suppliers
  • Tel:0086-27-59207850
  • Fax:0086-27-59524646
  • Tel:86-22-58951207
  • Fax:86-22-58951207
  • Tel:86-571-88938639
  • Fax:86-571-88938652
  • Tel:86-571-87758665
  • Fax:86-571-86821328
  • Tel:+86-0592-5567629
  • Fax:+86-0592-5567629
  • Tel:86-27-13407111142
  • Fax:86-27-13407111142
  • Tel:86-25-83697070
  • Fax:86-25-83453275
  • Tel:86-571-87396430
  • Fax:86-571-87396431
  • Tel:86-21-61124658
  • Fax:86-21-61294103
  • Tel:86-27-83214668
  • Fax:86-27-83214668
Recommended Suppliers
  • Tel:0086-27-59207850
  • Fax:0086-27-59524646
  • Tel:86-22-58951207
  • Fax:86-22-58951207
  • Tel:86-571-88938639
  • Fax:86-571-88938652
  • Tel:86-571-87758665
  • Fax:86-571-86821328
  • Tel:+86-0592-5567629
  • Fax:+86-0592-5567629
  • Tel:86-27-13407111142
  • Fax:86-27-13407111142
  • Tel:86-25-83697070
  • Fax:86-25-83453275
  • Tel:86-571-87396430
  • Fax:86-571-87396431
  • Tel:86-21-61124658
  • Fax:86-21-61294103
  • Tel:86-27-83214668
  • Fax:86-27-83214668
 
<