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Home> Hot Product Listed P   > Phenol,2,3,5-trichloro-
53-57-6 structure

Phenol,2,3,5-trichloro-

CAS No.:53-57-6
EINECS(EC#): 248-759-9
Molecular Weight:745.420883
Molecular Formula:C16H25N2O2P (isomer)
Names and Identifiers
Synonyms

2,3,5-TCP solution 2,3,5-trichlorophenol 2,3,5-Trichlorophenol solution

Inchi
InChI=1/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)
Canonical Smiles
C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O
Isomers Smiles
C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@
H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O
Properties
Appearance
Long colorless needles or white chalky solid.
Refractive Index
1.849
Flash Point
196.1°C
Solubility
Insoluble in water.
Storage temp
0-6°C
Safety and Handling
Safety
Hazard Codes Xn,N,FRisk Statements 36/38-22-51/53-36/37/38-36-20/21/22-11Safety Statements 37/39-26-61-36/37RIDADR 2020RTECS SN1295000HazardClass 6.1(b)PackingGroup III
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 53-57-6 EC: 248-759-9 Phenol,2,3,5-trichloro- ·ECHA C&L Inventory for CAS: CAS: 53-57-6 EC: 248-759-9 Phenol,2,3,5-trichloro-
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:745.420883g/mol
  • Molecular Formula:C16H25N2O2P
  • XLogP3-AA:_6.8
  • Exact Mass:745.091102
  • Monoisotopic Mass:745.091102
  • Complexity:1410
  • Rotatable Bond Count:13
  • Hydrogen Bond Donor Count:9
  • Hydrogen Bond Acceptor Count:18
  • Topological Polar Surface Area:364
  • Heavy Atom Count:48
  • 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:1
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