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Home> Hot Product Listed 1   > 1H-Pyrazole-1-carbonyl chloride, 3,5-dimethyl- (9CI)
2475-33-4 structure

1H-Pyrazole-1-carbonyl chloride, 3,5-dimethyl- (9CI)

CAS No.:2475-33-4
Molecular Weight:646.614
Molecular Formula:C6H10CL2O2 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C42H18N2O6/c45-37-17-7-1-3-9-19(17)39(47)29-25(37)15-13-23-27-28-24-14-16-26-30(40(48)20-10-4-2-8-18(20)38(26)46)34(24)44-36(28)32-31(35(27)43-33(23)29)41(49)21-11-5-6-12-22(21)42(32)50/h1-16,43-44H
InChkey
DCYIADGZPJOOFN-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=C(C=C3)C5=C6C7=C(C8=C(C=C7)C(=O)C9=CC=CC=C9C8=O)NC6=C1C(=C5N4)C(=O)C2=CC=CC=C2C1=O
Properties
Density
1.095
Boiling Point
270.2°C at 760 mmHg
Refractive Index
1.896
Flash Point
266.3°C
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
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:646.614g/mol
  • Molecular Formula:C6H10CL2O2
  • Compound Is Canonicalized:True
  • Exact Mass:646.116
  • Monoisotopic Mass:646.116
  • Complexity:1460
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:134A^2
  • Heavy Atom Count:50
  • 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
  • CACTVS Substructure Key Fingerprint: AAADceB/OAAAAAAAAAAAAAAAAAAAAWLAAAAwYMGDAAAAAFjB/gAAHgAQAAAADAyBngAwwPLJkACo A6RyRACCgCAlACAImSEgRNgIIPrAlZGEIYhggADIyccdiMCOwACCQAASAACAAQSAACQAAAAAAAAA AA==
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