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Home> Hot Product Listed 3   > 3,5-Dimethyl-2-chloropyridine
71827-03-7 structure

3,5-Dimethyl-2-chloropyridine

CAS No.:71827-03-7
Molecular Weight:875.106
Molecular Formula:C6H8O4 (isomer)
Names and Identifiers
Synonyms

2-Chloro-3,5-dimethylpyridine pyridine, 2-chloro-3,5-dimethyl-

Inchi
InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1
InChkey
AZSNMRSAGSSBNP-XPNPUAGNSA-N
Canonical Smiles
CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C
Properties
Melting Point
155-157°
Boiling Point
326.4°C at 760 mmHg
Refractive Index
1.564
Flash Point
261.967 °C at 760 mmHg
Safety and Handling
Safety Statements
A poison by ingestion. When heated to decomposition it emits acrid smoke and irritating vapors.
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 71827-03-7 EC: 3,5-Dimethyl-2-chloropyridine ·ECHA C&L Inventory for CAS: CAS: 71827-03-7 EC: 3,5-Dimethyl-2-chloropyridine
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:875.106g/mol
  • Molecular Formula:C6H8O4
  • Compound Is Canonicalized:True
  • Exact Mass:874.508
  • Monoisotopic Mass:874.508
  • Complexity:1680
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:14
  • Topological Polar Surface Area:170A^2
  • Heavy Atom Count:62
  • Defined Atom Stereocenter Count:20
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:3
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB8PAAAAAAAAAAAAAAAAAAAASAAAAAkSJEiAAAAAEAAAAAAGgAACAAADVSwgAMCCAAABgCI AiDSCAAAAAAgAAAICAEAAAgZFBYAIQAiUAAF4AAPsAPK7OzOgAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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