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Home> Hot Product Listed M   > MOLPORT-005-765-382
122-40-7 structure

MOLPORT-005-765-382

Iupac Name:2-benzylideneheptanal
CAS No.:122-40-7
Molecular Weight:202.297
Molecular Formula:C20H21N3O3S2 (isomer)
Names and Identifiers
Synonyms

3-[4-(5-ethoxy-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-1lambda6-thiolane-1,1-dione MCULE-3337586034 T5906951 Z89621114

Inchi
InChI=1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3
InChkey
HMKKIXGYKWDQSV-UHFFFAOYSA-N
Canonical Smiles
CCCCCC(=CC1=CC=CC=C1)C=O
Isomers Smiles
CCCCC/C(=C/C1=CC=CC=C1)/C=O
Properties
Vapour
0.00233mmHg at 25°C
Refractive Index
1.554-1.557
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S26;S37/39
Transport
190kgs
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 0_10 view >
Registered companies:
Registrant / Supplier details Latest dossier received
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MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H317 May cause an allergic skin reaction

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

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

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

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

P273 Avoid release to the environment.

Response

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.

P391 Collect spillage.

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:202.297g/mol
  • Molecular Formula:C20H21N3O3S2
  • Compound Is Canonicalized:True
  • Exact Mass:202.136
  • Monoisotopic Mass:202.136
  • Complexity:199
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:17.1A^2
  • Heavy Atom Count:15
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:1
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACgmAIyAIAAAACI AihSgAACAAAgAAAIiAEAAMgIIDKAERCAIAAggAAIiYcIiACOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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Recommended Suppliers
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  • Fax:86-311-66561638
  • Tel:+86-0592-5567629
  • Fax:+86-0592-5567629
  • Tel:86-371-86658258
  • Fax:86-371-86658258
  • Tel:86-571-87396430
  • Fax:86-571-87396431
  • Tel:86-571-86960370
  • Fax:86-571-86940780
  • Tel:86-21-61124658
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