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

3D Mol Similar

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

Iupac Name：ethenone

CAS No.：463-51-4

Molecular Weight：42.037

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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

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5. Computational chemical data

Molecular Weight：42.037g/mol
Molecular Formula：C_₂₁H_₂₅NOS
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

silyl ketene acetal vs Benzene, which compound has a higher nucleophilicity? [closed] Nov 15 2021
Reacting with what electrophile? In general the silyl ketene acetal will be more reactive, after all the Mukaiyama reaction can be run in Toluene Mukaiyama Reaction wikipedia page
Mechanism for reaction of ketene with water Jun 12 2021
In the Arndt-Eistert synthesis, a ketene is the intermediate. The ketene is then hydrolysed in the presence of A g X 2 O " style="position: relative;" tabindex="0" id="MathJax-Element-2-Frame" class="MathJax" A g X 2 O A g X 2 O . What is the mechanism for the hydrolysis of the ketene? Is an oxoniu...

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