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Home> Encyclopedia > Hot Product Listed 5   > 5,8-Ethano-1H-[1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dione,tetrahydro-
99614-02-5 structure

5,8-Ethano-1H-[1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dione,tetrahydro-

Iupac Name:9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CAS No.:99614-02-5
Molecular Weight:293.36300
Molecular Formula:C14H10CLN3O (isomer)
Names and Identifiers
Synonyms

2,3-Diazabicyclo[2.2.2]octane-2,3-dicarboximide

Inchi
InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3
InChkey
FELGMEQIXOGIFQ-UHFFFAOYSA-N
Canonical Smiles
CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C
Isomers Smiles
C(/C=C/Cl)Cl
Properties
Melting Point
231 - 232ºC
Boiling Point
498.7°Cat760mmHg
Vapour
1.47E-12mmHg at 25°C
Refractive Index
1.691
Flash Point
363.9°C
HS Code
2933990090
Safety and Handling
Risk Statements
R25
Safety Statements
S45
PackingGroup
II
Transport
UN 2811 6.1/PG 3
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

Reproductive toxicity, Additional category for effects on or via lactation

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

H362 May cause harm to breast-fed children

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

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

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

P201 Obtain special instructions before use.

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

P263 Avoid contact during pregnancy and while nursing.

P273 Avoid release to the environment.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

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

P391 Collect spillage.

Storage

P405 Store locked up.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:293.36300g/mol
  • Molecular Formula:C14H10CLN3O
  • Compound Is Canonicalized:True
  • Exact Mass:293.153
  • Monoisotopic Mass:293.153
  • Complexity:440
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:39.8A^2
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7IAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB/AAAHgAAAAAADQzBnwQ/0PcMEACo A7Z3ZACCgC01EqAJ2CE4dNiIaPrAnZGUIYhogALIyWccicCegAAAAAACAAAQAAQAAAQAAAAAAAAA AA==
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Recommended Suppliers
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  • Fax:+86-0592-5567629
  • Tel:86-571-87396430
  • Fax:86-571-87396431
  • Tel:86-21-34226250
  • Fax:86-21-34226250
  • Tel:86-21-61124658
  • Fax:86-21-61294103
  • Tel:86-371-86658258
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  • Tel:86-27-83214668
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