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      Home> Encyclopedia >   /  Organic Intermediates  /  Agrochemicals  /  Laboratory Chemicals  /  Custom Manufacturing  /  Agrochemical Intermediates
      82657-04-3 structure

      Azuleno[6,5-b]furan-2,5-dione,3,3a,4,4a,7a,8,9,9a-octahydro-4-hydroxy-3,4a,8-trimethyl-,(3R,3aS,4R,4aR,7aS,8R,9aS)-

      Iupac Name:(2-methyl-3-phenylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
      CAS No.:82657-04-3
      Molecular Weight:422.872
      Molecular Formula:C16H29CLN2O (isomer)
      1. Names and Identifiers
      1.1 Synonyms

      (1r,3as,5r,5as,8ar,9r,9as)-9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,9,9a-hexahydro-1h-azuleno[6,7-b]furan-2,8-dione (3r,3as,4r,4ar,7as,8r,9as)-4-hydroxy-3,4a,8-trimethyl-3h,3ah,4h,7ah,8h,9h,9ah-azuleno[6,5-b]furan-2,5-dione 1b-Ambros-2-en-12-oic acid, 6b,8a-dihydroxy-4-oxo-, 12,8-lactone, (11R)- (8CI) 1-Epiisotenulin, deacetyl- AC1L4OHG azuleno(6,5-b)furan-2,5-dione, 3,3a,4,4a,7a,8,9,9a-octahydro-4-hydroxy-3,4a,8-trimethyl-, (3r-(3alpha,3aalpha,4beta,4abeta,7abeta,8alpha,9abeta))- Azuleno[6,5-b]furan-2,5-dione,3,3a,4,4a,7a,8,9,9a-octahydro-4-hydroxy-3,4a,8-trimethyl-, [3R-(3a,3aa,4b,4ab,7ab,8a,9ab)]- CTK4A1218 Deacetyl-1-epiisotenulin desacetyl-1-epiisotenulin desacetyl-1-isotenulin PL039920

      1.2 Inchi
      InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3
      1.3 InChkey
      OMFRMAHOUUJSGP-UHFFFAOYSA-N
      1.4 Canonical Smiles
      CC1=C(C=CC=C1COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)C3=CC=CC=C3
      1.5 Isomers Smiles
      CC1=C(C=CC=C1COC(=O)C2C(C2(C)C)/C=C(/C(F)(F)F)\Cl)C3=CC=CC=C3
      2. 3D Conformer
      3. Properties
      3.1 Density
      3.43 g/mL at 25 °C(lit.)
      3.2 Melting Point
      68-71℃
      3.3 Boiling Point
      117.1°Cat760mmHg
      3.4 Flash Point
      184.4°C
      4. Safety and Handling
      4.1 Risk Statements
      R20/21/22;R50/53
      4.2 Safety Statements
      S13;S60;S61
      4.3 HazardClass
      6.1(b)
      4.4 PackingGroup
      III
      4.5 Transport
      UN 2588
      5. MSDS

      2.Hazard identification

      2.1 Classification of the substance or mixture

      Acute toxicity - Oral, Category 2

      Skin sensitization, Category 1B

      Acute toxicity - Inhalation, Category 3

      Carcinogenicity, Category 2

      Specific target organ toxicity \u2013 repeated exposure, Category 1

      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)

      H300 Fatal if swallowed

      H317 May cause an allergic skin reaction

      H331 Toxic if inhaled

      H351 Suspected of causing cancer

      H372 Causes damage to organs through prolonged or repeated exposure

      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.

      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.

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

      P201 Obtain special instructions before use.

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

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

      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/...

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

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

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

      P311 Call a POISON CENTER/doctor/\u2026

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

      P314 Get medical advice/attention if you feel unwell.

      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

      6. Computational chemical data
      • Molecular Weight:422.872g/mol
      • Molecular Formula:C16H29CLN2O
      • Compound Is Canonicalized:True
      • XLogP3-AA:6
      • Exact Mass:422.126
      • Monoisotopic Mass:422.126
      • Complexity:622
      • Rotatable Bond Count:6
      • Hydrogen Bond Donor Count:0
      • Hydrogen Bond Acceptor Count:5
      • Topological Polar Surface Area:26.3A^2
      • Heavy Atom Count:29
      • Defined Atom Stereocenter Count:0
      • Undefined Atom Stereocenter Count:2
      • Defined Bond Stereocenter Count:0
      • Undefined Bond Stereocenter Count:1
      • Isotope Atom Count:0
      • Covalently-Bonded Unit Count:1
      • CACTVS Substructure Key Fingerprint: AAADceB4MYAEAAAAAAAAAAAAGAAAAAAAAAAwYAAAAAAAAAABQAAAGwIAAAAADwKgmBIyCIAABACI AiDSCAACAAAgAAAIiAEACIgIJjKAMRiCMAAkwAEIqAeIwPAPgAACAAAQAAAAAAQAACAAAAAAAAAA AA==
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