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Home> Hot Product Listed 5   > 5-CHLORO-1-(2-CHLOROPHENYL)-3-METHYL-1H-PYRAZOLE-4-CARBOXALDEHYDE
299-29-6 structure

5-CHLORO-1-(2-CHLOROPHENYL)-3-METHYL-1H-PYRAZOLE-4-CARBOXALDEHYDE

Iupac Name:iron(2+);(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CAS No.:299-29-6
Molecular Weight:446.139
Molecular Formula:C23H31NO (isomer)
Names and Identifiers
Synonyms

MOLPORT-004-245-972 SCHEMBL15329768 T0503-4487 ZINC3186092

Inchi
InChI=1S/2C6H12O7.Fe/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1
InChkey
VRIVJOXICYMTAG-IYEMJOQQSA-L
Canonical Smiles
C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Fe+2]
Isomers Smiles
C([C@@H]([C@@H]([C@H]([C@H](C(=O)O)O)O)O)O)O.C([C@@H]([C@@H]([C@H]([C@H]
(C(=O)O)O)O)O)O)O.[Fe]
Properties
Boiling Point
453.8°C at 760 mmHg
Safety and Handling
Safety Statements
22-24/25
Transport
50kgs
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 10_100 view >
Registered companies:
Registrant / Supplier details Latest dossier received
Dr. Paul Lohmann GmbH KG 2017
Halliburton Manufacturing and Services Ltd 2017
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:446.139g/mol
  • Molecular Formula:C23H31NO
  • Compound Is Canonicalized:True
  • Exact Mass:446.036
  • Monoisotopic Mass:446.036
  • Complexity:165
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:10
  • Hydrogen Bond Acceptor Count:14
  • Topological Polar Surface Area:283A^2
  • Heavy Atom Count:27
  • Defined Atom Stereocenter Count:8
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
  • CACTVS Substructure Key Fingerprint: AAADceBwPAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAI AACQCAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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