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1746-81-2 structure

Iupac Name:3-(4-chlorophenyl)-1-methoxy-1-methylurea
CAS No.:1746-81-2
Molecular Weight:214.649
Molecular Formula:C17H17NO (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)
InChkey
LKJPSUCKSLORMF-UHFFFAOYSA-N
Canonical Smiles
CN(C(=O)NC1=CC=C(C=C1)Cl)OC
Properties
Density
1.401
Melting Point
76~78
Refractive Index
1.589
Safety and Handling
Risk Statements
R22
Safety Statements
Moderately toxic by ingestion. Experimental teratogenic and reproductive effects. When heated to decomposition it emits very toxic fumes of Cl− and NOx.
Transport
UN 3077 9/PG 3
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 1746-81-2 EC: ·ECHA C&L Inventory for CAS: CAS: 1746-81-2 EC:
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Specific target organ toxicity \u2013 repeated exposure, Category 2

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H373 May cause damage to organs through prolonged or repeated exposure

H410 Very toxic 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.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P314 Get medical advice/attention if you feel unwell.

P391 Collect spillage.

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:214.649g/mol
  • Molecular Formula:C17H17NO
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.3
  • Exact Mass:214.051
  • Monoisotopic Mass:214.051
  • Complexity:193
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:41.6A^2
  • Heavy Atom Count:14
  • 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: AAADccBzMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIUAAAACAqBECYzwILQAACI ACRCUACCAAAhBwAIiAAIZoiIICLBk5GEIAholgJIyCcQAAAAAABAAAAAAAAAAIAAAAAAAAAAAAAA AA==
 
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