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Home> Hot Product Listed 3   > 3H-Pyrazole-3-thione, 5-(4-fluorophenyl)-2,4-dihydro-2,4,4-trimethyl-
55079-83-9 structure

3H-Pyrazole-3-thione, 5-(4-fluorophenyl)-2,4-dihydro-2,4,4-trimethyl-

Iupac Name:(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CAS No.:55079-83-9
Molecular Weight:326.436
Molecular Formula:C17H14BRCLN2S (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+
InChkey
IHUNBGSDBOWDMA-AQFIFDHZSA-N
Canonical Smiles
CC1=CC(=C(C(=C1C=CC(=CC=CC(=CC(=O)O)C)C)C)C)OC
Isomers Smiles
CC1=CC(=C(C(=C1/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C)C)C)OC
Properties
Melting Point
228-230 °C
Refractive Index
1.569
Safety and Handling
Risk Statements
R36/38;R61;R50/53
Safety Statements
S53;S37/39;S45;S60;S61
PackingGroup
III
Transport
UN 3077
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Reproductive toxicity, Category 1B

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)

H315 Causes skin irritation

H319 Causes serious eye irritation

H360 May damage fertility or the unborn child

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P201 Obtain special instructions before use.

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

P273 Avoid release to the environment.

Response

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

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

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.

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

P391 Collect spillage.

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:326.436g/mol
  • Molecular Formula:C17H14BRCLN2S
  • Compound Is Canonicalized:True
  • Exact Mass:326.188
  • Monoisotopic Mass:326.188
  • Complexity:539
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:46.5A^2
  • Heavy Atom Count:24
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:4
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCI AiDSCAACCAAgIAAIiAAGCMgMJiKEMRqAMCAkwBEIuQeAwPAO4AADAAAYAADAAAYAADAAAAAAAAAA AA==
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