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Home> Hot Product Listed 5   > 5-chloro-2-(difluoromethoxy)nicotinic acid
211915-06-9 structure

5-chloro-2-(difluoromethoxy)nicotinic acid

Iupac Name:ethyl 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CAS No.:211915-06-9
Molecular Weight:627.746
Molecular Formula:C12H14CLFN2O (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)
InChkey
KSGXQBZTULBEEQ-UHFFFAOYSA-N
Canonical Smiles
CCCCCCOC(=O)N=C(C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4)N
Isomers Smiles
CCCCCCOC(=O)/N=C(\C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)
OCC)C4=CC=CC=N4)/N
Properties
Vapour
1.49E-27mmHg at 25°C
Refractive Index
1.614
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
Bidachem S.p.A. 2010
Boehringer Ingelheim Pharma GmbH & Co. KG 2010
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:627.746g/mol
  • Molecular Formula:C12H14CLFN2O
  • Compound Is Canonicalized:True
  • Exact Mass:627.317
  • Monoisotopic Mass:627.317
  • Complexity:1000
  • Rotatable Bond Count:17
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:154A^2
  • Heavy Atom Count:46
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB/uAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/AAAHgAQAAAADAjhnwY/+LfMFACo Azf3fACCgC01EqAJ2KE4dNiIaPrAnZGeIQhulwLIyaecyQCeCAAAQAAAACAQAACAAAAAQAAAAAAA AA==
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  • Fax:86-571-88938652
  • Tel:86-571-85829152
  • Fax:86-571-85829153
  • Tel:86-21-33758180
  • Fax:86-21-51685790
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  • Tel:86-25-83697070
  • Fax:86-25-83453275
  • Tel:86-571-87396430
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  • Tel:86-531-88110457
  • Fax:86-531-88113608
  • Tel:86-21-61124658
  • Fax:86-21-61294103
  • Tel:86-371-86658258
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