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Piperazine, 1-(3-(1,3-benzodioxol-5-yl)-1-oxo-2-propenyl)-4-(2-oxo-2-(2-oxo-1-pyrrolidinyl)ethyl)-, (E)- structure
Piperazine, 1-(3-(1,3-benzodioxol-5-yl)-1-oxo-2-propenyl)-4-(2-oxo-2-(2-oxo-1-pyrrolidinyl)ethyl)-, (E)- structure

Piperazine, 1-(3-(1,3-benzodioxol-5-yl)-1-oxo-2-propenyl)-4-(2-oxo-2-(2-oxo-1-pyrrolidinyl)ethyl)-, (E)-

Iupac Name:4-nitrobenzaldehyde
CAS No.:555-16-8
Molecular Weight:151.121
1. Names and Identifiers
1.1 Name
Piperazine, 1-(3-(1,3-benzodioxol-5-yl)-1-oxo-2-propenyl)-4-(2-oxo-2-(2-oxo-1-pyrrolidinyl)ethyl)-, (E)-
1.2 Synonyms

DTXSID40242745

1.3 CAS No.
555-16-8
1.4 CID
541
1.5 Molecular Formula
C27H21N3O5 (isomer)
1.6 Inchi
InChI=1S/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H
1.7 InChkey
BXRFQSNOROATLV-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC(=CC=C1C=O)[N+](=O)[O-]
1.9 Isomers Smiles
C1=CC(=CC=C1C=O)[N+](=O)[O-]
2. Properties
3.1 Melting point
103-107℃
3.1 Boiling point
449.9°Cat760mmHg
3.1 Refractive index
1.617
3.1 Precise Quality
151.02700
3.1 PSA
62.89000
3.1 logP
1.93050
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S24/25
4.1 Packing Group
Z01
4.1 RIDADR
25kgs
4.1 WGK Germany
2
4.1 RTECS
CU7350000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H317 May cause an allergic skin reaction

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

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.

P264 Wash ... thoroughly after handling.

Response

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

5. Computational chemical data
  • Molecular Weight:151.121g/mol
  • Molecular Formula:C27H21N3O5
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:151.026943022
  • Monoisotopic Mass:151.026943022
  • Complexity:156
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:62.9
  • Heavy Atom Count:11
  • 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
  • Of 4-nitrobenzaldehyde and 4-aminobenzaldehyde, which has the higher K X e q " style="position: relative;" tabindex="0" id="MathJax-Element-2-Frame" class="MathJax" K X e q K X e q of hydration? " style="position: relative;" tabindex="0" id="MathJax-Element-3-Frame" class="MathJax" Steric factors c...
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