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Ethyl 4-(phenylmethyl)-2-(trifluoromethyl)-5-oxazolecarboxylate structure
Ethyl 4-(phenylmethyl)-2-(trifluoromethyl)-5-oxazolecarboxylate structure

Ethyl 4-(phenylmethyl)-2-(trifluoromethyl)-5-oxazolecarboxylate

Iupac Name:yttrium(3+);trinitrate;hexahydrate
CAS No.:13494-98-9
Molecular Weight:383.008
1. Names and Identifiers
1.1 Name
Ethyl 4-(phenylmethyl)-2-(trifluoromethyl)-5-oxazolecarboxylate
1.2 Synonyms

5-Oxazolecarboxylic acid, 4-(phenylmethyl)-2-(trifluoromethyl)-, ethyl ester

1.3 CAS No.
13494-98-9
1.4 CID
166833
1.5 Molecular Formula
C9H8IN3 (isomer)
1.6 Inchi
InChI=1S/3NO3.6H2O.Y/c3*2-1(3)4;;;;;;;/h;;;6*1H2;/q3*-1;;;;;;;+3
1.7 InChkey
QBAZWXKSCUESGU-UHFFFAOYSA-N
1.8 Canonical Smiles
[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].O.O.O.O.O.O.[Y+3]
1.9 Isomers Smiles
[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].O.O.O.O.O.O.[Y+3]
2. Properties
3.1 Melting point
Decomposes
3.1 Precise Quality
382.93300
3.1 PSA
262.02000
3.1 logP
0.46650
3. Safety and Handling
4.1 Symbol
GHS03, GHS07
4.1 Signal Word
Danger
4.1 Risk Statements
R8
4.1 Safety Statements
S17
4.1 Packing Group
III
4.1 Hazard Class
5.1
4.1 Hazard Declaration
H272-H315-H319-H335
4.1 RIDADR
UN 1477 5
4.1 Caution Statement
P210-P220-P221-P305 + P351 + P338-P370 + P378
4.1 WGK Germany
3
4.1 RTECS
ZG3750000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Oxidizing solids, Category 2

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H272 May intensify fire; oxidizer

H315 Causes skin irritation

H319 Causes serious eye irritation

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.

P220 Keep away from clothing and other combustible materials.

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

P264 Wash ... thoroughly after handling.

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

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

Response

P370+P378 In case of fire: Use ... to extinguish.

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.

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

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

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

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:383.008g/mol
  • Molecular Formula:C9H8IN3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:382.932680
  • Monoisotopic Mass:382.932680
  • Complexity:18.8
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:6
  • Hydrogen Bond Acceptor Count:15
  • Topological Polar Surface Area:195
  • Heavy Atom Count:19
  • 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:10
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