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Home> Encyclopedia > Hot Product Listed 5   > 5(4H)-Oxazolone,2-[(1E)-2-phenylethenyl]-4-(phenylmethylene)-, (4Z)-
13750-68-0 structure

5(4H)-Oxazolone,2-[(1E)-2-phenylethenyl]-4-(phenylmethylene)-, (4Z)-

Iupac Name:4-methyl-1,3-thiazole-2-carbaldehyde
CAS No.:13750-68-0
Molecular Weight:127.161
Molecular Formula:C11H11BRN6O (isomer)
Names and Identifiers
Synonyms

(4z)-2-[(e)-2-phenylethenyl]-4-(phenylmethylidene)-1,3-oxazol-5-one (4z)-4-benzylidene-2-[(e)-2-phenylethenyl]-1,3-oxazol-5-one 5(4H)-Oxazolone,2-(2-phenylethenyl)-4-(phenylmethylene)-, (Z,E)- AC1LT5SF DTXSID70364368 HE264766 nsc201795 nsc-201795 nsc367607 nsc-367607 ZINC5553113

Inchi
InChI=1S/C5H5NOS/c1-4-3-8-5(2-7)6-4/h2-3H,1H3
InChkey
NYMCQLLAIMUVSY-UHFFFAOYSA-N
Canonical Smiles
CC1=CSC(=N1)C=O
Properties
Density
1.977
Boiling Point
176.4°Cat760mmHg
Vapour
0.074mmHg at 25°C
Refractive Index
1.5600
Flash Point
°C
HS Code
29341000
Safety and Handling
Risk Statements
R22;R36;R43
Safety Statements
26-36/37
Transport
NA 1993 / PGIII
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin sensitization, Category 1

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H317 May cause an allergic skin reaction

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

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

Response

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

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

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

P337+P313 If eye irritation persists: Get medical advice/attention.

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:127.161g/mol
  • Molecular Formula:C11H11BRN6O
  • Compound Is Canonicalized:True
  • Exact Mass:127.009
  • Monoisotopic Mass:127.009
  • Complexity:96.4
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:58.2A^2
  • Heavy Atom Count:8
  • 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: AAADcYBiIABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgQAAAAACAil1gKigRIIEAis AQxyxAAA8KBDCjgAABSQIAAAAAAgASAAAAAAAACgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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