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5-Methyl-3-phenyl-4-isoxazolecarboxylic acid 2-(1-methylethylidene)hydrazide structure
5-Methyl-3-phenyl-4-isoxazolecarboxylic acid 2-(1-methylethylidene)hydrazide structure

5-Methyl-3-phenyl-4-isoxazolecarboxylic acid 2-(1-methylethylidene)hydrazide

Iupac Name:ethenone
CAS No.:463-51-4
Molecular Weight:42.037
1. Names and Identifiers
1.1 Name
5-Methyl-3-phenyl-4-isoxazolecarboxylic acid 2-(1-methylethylidene)hydrazide
1.2 Synonyms

4-Isoxazolecarboxylic acid, 5-methyl-3-phenyl-, (1-methylethylidene)hydrazide 4-Isoxazolecarboxylic acid, 5-methyl-3-phenyl-, 2-(1-methylethylidene)hydrazide 4-Isoxazolecarboxylic acid, 5-methyl-3-phenyl-, isopropylidenehydrazide

1.3 CAS No.
463-51-4
1.4 CID
10038
1.5 Molecular Formula
C21H25NOS (isomer)
1.6 Inchi
InChI=1S/C2H2O/c1-2-3/h1H2
1.7 InChkey
CCGKOQOJPYTBIH-UHFFFAOYSA-N
1.8 Canonical Smiles
C=C=O
1.9 Isomers Smiles
C=C=O
2. Properties
3.1 Melting point
-150°
3.1 Refractive index
1.3040 (estimate)
3.1 Vapour pressure
greater than 1 atm (NIOSH, 2016)
3.1 PSA
17.07000
3.1 logP
0.00400
3. Safety and Handling
4.1 Hazard Class
2.3
4.1 RIDADR
1955
4.1 RTECS
OA7700000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable gases, Category 1

Skin irritation, Category 2

Serious eye damage, Category 1

Acute toxicity - Inhalation, Category 1

Specific target organ toxicity – single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H220 Extremely flammable gas

H315 Causes skin irritation

H318 Causes serious eye damage

H330 Fatal if inhaled

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P264 Wash ... thoroughly after handling.

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

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

P271 Use only outdoors or in a well-ventilated area.

P284 [In case of inadequate ventilation] wear respiratory protection.

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

Response

P377 Leaking gas fire: Do not extinguish, unless leak can be stopped safely.

P381 In case of leakage, eliminate all ignition sources.

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

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

P332+P313 If skin irritation occurs: Get medical advice/attention.

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.

P310 Immediately call a POISON CENTER/doctor/…

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P320 Specific treatment is urgent (see ... on this label).

P312 Call a POISON CENTER/doctor/…if you feel unwell.

Storage

P403 Store in a well-ventilated place.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:42.037g/mol
  • Molecular Formula:C21H25NOS
  • Compound Is Canonicalized:False
  • XLogP3-AA:0.8
  • Exact Mass:42.010564683
  • Monoisotopic Mass:42.010564683
  • Complexity:25.8
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:17.1
  • Heavy Atom Count:3
  • 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
6. Question & Answer
7. Recommended Suppliers
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