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Home> Hot Product Listed 5   > 5-Isoxazolecarboxaldehyde,3-propyl-,oxime(9CI)
51-79-6 structure

5-Isoxazolecarboxaldehyde,3-propyl-,oxime(9CI)

Iupac Name:ethyl carbamate
CAS No.:51-79-6
Molecular Weight:89.09
Molecular Formula:C9H8CL2O (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)
InChkey
JOYRKODLDBILNP-UHFFFAOYSA-N
Canonical Smiles
CCOC(=O)N
Properties
Melting Point
48-50 °C(lit.)
Vapour
10 mm Hg ( 77.8 °C)
Refractive Index
1.4144
Flash Point
186.3°C
Safety and Handling
Risk Statements
45-22
Safety Statements
53-45-99
Transport
UN 3077 9 / PGIII
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Carcinogenicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H350 May cause cancer

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

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

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:89.09g/mol
  • Molecular Formula:C9H8CL2O
  • Compound Is Canonicalized:True
  • XLogP3-AA:_0.2
  • Exact Mass:89.048
  • Monoisotopic Mass:89.048
  • Complexity:52.8
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:52.3A^2
  • Heavy Atom Count:6
  • 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: AAADcYBCMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAAAACggAICCABABAAI AAAAGAAAAAAAAAAAAAAAAAEAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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