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Home> Hot Product Listed 1   > 1,3-Dioxane,2-(4-chlorophenyl)-4,6-dimethyl-
202138-50-9 structure

1,3-Dioxane,2-(4-chlorophenyl)-4,6-dimethyl-

Iupac Name:[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-
yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;
(E)-but-2-enedioic acid
CAS No.:202138-50-9
Molecular Weight:635.514921
Molecular Formula:C30H50 (isomer)
Names and Identifiers
Synonyms

2-(4-chlorophenyl)-4,6-dimethyl-1,3-dioxane AC1L5B0E AC1Q3NM2 CTK4J9451 DTXSID50278333 m-Dioxane,2-(p-chlorophenyl)-4,6-dimethyl- (7CI,8CI) NSC 7027 nsc7027 nsc-7027

Inchi
InChI=1S/C19H30N5O10P.C4H4O4/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24;5-3(6)1-2-4(7)8/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22);1-2H,(H,5,6)(H,7,8)/b;2-1+/t14-;/m1./s1
InChkey
VCMJCVGFSROFHV-WZGZYPNHSA-N
Canonical Smiles
CC(C)OC(=O)OCOP(=O)(COC(C)CN1C=NC2=C1N=CN=C2N)OCOC(=O)OC(C)C.C(=CC(=O)O)C(=O)O
Isomers Smiles
C[C@H](CN1C=NC2=C1N=CN=C2N)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C.C(=C/C
(=O)O)\C(=O)O
Properties
Density
1.582
Melting Point
219 C
Vapour
2.06E-16mmHg at 25°C
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
26-36
Transport
OTH
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
CHINOIN Pharmaceutical and Chemical Works Private Co. Ltd. 2016
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Serious eye damage, Category 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H318 Causes serious eye damage

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P273 Avoid release to the environment.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:635.514921g/mol
  • Molecular Formula:C30H50
  • Exact Mass:635.183987
  • Monoisotopic Mass:635.183987
  • Complexity:817
  • Rotatable Bond Count:19
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:14
  • Topological Polar Surface Area:260
  • Heavy Atom Count:43
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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