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Home> Hot Product Listed 4   > 4-bromo-1-(4-chlorophenyl)-1H-pyrazole
68-26-8 structure

4-bromo-1-(4-chlorophenyl)-1H-pyrazole

Iupac Name:(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CAS No.:68-26-8
Molecular Weight:286.459
Molecular Formula:C9H15N3 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
InChkey
FPIPGXGPPPQFEQ-OVSJKPMPSA-N
Canonical Smiles
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C
Isomers Smiles
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C
Properties
Melting Point
62-64
Refractive Index
1.641
Safety and Handling
Risk Statements
R22;R38
Safety Statements
36/37-61-62
Transport
UN 1208 3/PG 2
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
BASF SE 2010
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

Eye irritation, Category 2

Reproductive toxicity, Category 1B

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H317 May cause an allergic skin reaction

H319 Causes serious eye irritation

H360 May damage fertility or the unborn child

H413 May cause long lasting harmful effects to aquatic life

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.

P264 Wash ... thoroughly after handling.

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/...

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.

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.

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:286.459g/mol
  • Molecular Formula:C9H15N3
  • Compound Is Canonicalized:True
  • XLogP3-AA:5.7
  • Exact Mass:286.23
  • Monoisotopic Mass:286.23
  • Complexity:496
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:20.2A^2
  • Heavy Atom Count:21
  • 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: AAADceB4IAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADgCggAICAAAAAgCA AiBCAAAAAAAgAAAICAAAAAgIFAIAAQAAEAAAgAAIkAMAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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