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Home> Hot Product Listed T   > TRI-O-ACETYL-D-XYLOPYRANOSYL CYANIDE
85-98-3 structure

TRI-O-ACETYL-D-XYLOPYRANOSYL CYANIDE

Iupac Name:1,3-diethyl-1,3-diphenylurea
CAS No.:85-98-3
Molecular Weight:268.36
Molecular Formula:C4H8OS (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C17H20N2O/c1-3-18(15-11-7-5-8-12-15)17(20)19(4-2)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3
InChkey
PZIMIYVOZBTARW-UHFFFAOYSA-N
Canonical Smiles
CCN(C1=CC=CC=C1)C(=O)N(CC)C2=CC=CC=C2
Properties
Melting Point
73-75 °C
Refractive Index
1.591
Flash Point
76.1°C
Safety and Handling
Safety Statements
S22;S24/25
Transport
100kgs
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 100_1000 view >
Registered companies:
Registrant / Supplier details Latest dossier received
Synthesia, a.s. 2016
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

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

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell.

P330 Rinse mouth.

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:268.36g/mol
  • Molecular Formula:C4H8OS
  • Compound Is Canonicalized:True
  • Exact Mass:268.158
  • Monoisotopic Mass:268.158
  • Complexity:265
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:23.6A^2
  • Heavy Atom Count:20
  • 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: AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAAAAAACAjBEAQzwIMAAACI ACRCUACCAAAhAgAIiAAIZIiIICLAkZGEIAhohgLIyCcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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