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Home> Hot Product Listed 2   > 2-Propen-1-one,1-(5-chloro-2-hydroxyphenyl)-3-(2-thienyl)-
112809-51-5 structure

2-Propen-1-one,1-(5-chloro-2-hydroxyphenyl)-3-(2-thienyl)-

Iupac Name:4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile
CAS No.:112809-51-5
Molecular Weight:285.30274
Molecular Formula:C8H7CLN2O3S (isomer)
Names and Identifiers
Synonyms

Acrylophenone,5'-chloro-2'-hydroxy-3-(2-thienyl)- (7CI,8CI) NSC 72126

Inchi
InChI=1/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H
InChkey
HPJKCIUCZWXJDR-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3
Properties
Density
0.836
Melting Point
181-183℃
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
26-36
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1A

Specific target organ toxicity \u2013 repeated exposure, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H360 May damage fertility or the unborn child

H373 May cause damage to organs through prolonged or repeated exposure

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

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

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

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

Response

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

P314 Get medical advice/attention if you feel unwell.

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:285.30274g/mol
  • Molecular Formula:C8H7CLN2O3S
  • Exact Mass:285.101445
  • Monoisotopic Mass:285.101445
  • Complexity:420
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:78.3
  • Heavy Atom Count:22
  • 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
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