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Home> Hot Product Listed S   > SCHEMBL2048547
100-97-0 structure

SCHEMBL2048547

CAS No.:100-97-0
Molecular Weight:140.19
Molecular Formula:C10H9CLF3NO4S (isomer)
Names and Identifiers
Synonyms

6-chloro-3-(5-methoxy-2-methylphenoxy)-4-pyridazinol

Inchi
InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2
InChkey
VKYKSIONXSXAKP-UHFFFAOYSA-N
Canonical Smiles
C1N2CN3CN1CN(C2)C3
Properties
Melting Point
280 °C (subl.)(lit.)
Vapour
<0.01 mm Hg ( 20 °C)
Refractive Index
1.4260 (estimate)
Safety and Handling
Risk Statements
11-42/43-43
Safety Statements
16-22-24-37
HazardClass
4.1
PackingGroup
III
Transport
UN 1328 4.1/PG 3
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
FULL JOINT 10000_100000 view >
FULL INDIVIDUAL 0_10 view >
Registered companies:
Registrant / Supplier details Latest dossier received
B-Lands Consulting (811118-8) 2015
Caldic Chemie B.V. 2010
CCD (Germany) GmbH 2017
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable solids, Category 2

Skin sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H228 Flammable solid

H317 May cause an allergic skin reaction

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P240 Ground and bond container and receiving equipment.

P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment.

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

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

P272 Contaminated work clothing should not be allowed out of the workplace.

Response

P370+P378 In case of fire: Use ... to extinguish.

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

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

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

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

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:140.19g/mol
  • Molecular Formula:C10H9CLF3NO4S
  • Compound Is Canonicalized:True
  • Exact Mass:140.106
  • Monoisotopic Mass:140.106
  • Complexity:84.8
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:13A^2
  • Heavy Atom Count:10
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccBjgAAAAAAAAAAAAAAAAAAAAAAAAAAsWLFgAAAAAAAAAAAAFAAAAAAAAAAAAAQBAAMAAAAA AAAAAAAAAAAAAAAAAAAIAACAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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