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Home> Hot Product Listed 1   > (1-(3-CHLORO-4-FLUOROPHENYL)-3-PHENYL-1H-PYRAZOL-4-YL)METHANOL
2743-38-6 structure

(1-(3-CHLORO-4-FLUOROPHENYL)-3-PHENYL-1H-PYRAZOL-4-YL)METHANOL

Iupac Name:(2R,3R)-2,3-dibenzoyloxybutanedioic acid
CAS No.:2743-38-6
Molecular Weight:358.29900
Molecular Formula:C17H14BRN3O (isomer)
Names and Identifiers
Synonyms

[1-(3-chloro-4-fluorophenyl)-3-phenylpyrazol-4-yl]methanol AC1MM4XX AK258451 AKOS024412287 MCULE-3958484121 ZINC2541920

Inchi
InChI=1S/C18H14O8/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h1-10,13-14H,(H,19,20)(H,21,22)/t13-,14-/m1/s1
InChkey
YONLFQNRGZXBBF-ZIAGYGMSSA-N
Canonical Smiles
C1=CC=C(C=C1)C(=O)OC(C(C(=O)O)OC(=O)C2=CC=CC=C2)C(=O)O
Properties
Melting Point
151-154ºC
Vapour
7.4E-19mmHg at 25°C
Refractive Index
-116 ° (C=1, EtOH)
HS Code
2942000000
Safety and Handling
Risk Statements
R36
Safety Statements
S26-S36
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  
INTERMEDIATE JOINT INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
Első Vegyi Industria ZRt. 2012
Gedeon Richter Plc. 2017
Sanofi Aventis Deutschland GmbH 2016
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

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.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:358.29900g/mol
  • Molecular Formula:C17H14BRN3O
  • Compound Is Canonicalized:True
  • Exact Mass:358.069
  • Monoisotopic Mass:358.069
  • Complexity:483
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:127A^2
  • Heavy Atom Count:26
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADBSgmAIwCIAABgCI AiDSCAICAAAkAAAIiAFACMgJJjaANRyCcQAl4AELqYfLyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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