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AKOS027284033 structure
AKOS027284033 structure

AKOS027284033

Iupac Name:1-hydroxypyrrolidine-2,5-dione
CAS No.: 6066-82-6
Molecular Weight:115.088
Modify Date.: 2022-04-20 04:45
1. Names and Identifiers
1.1 Name
AKOS027284033
1.2 Synonyms

3-(4-bromo-3-(2-cyanoethyl)phenyl)acrylic acid AK252847

1.3 CAS No.
6066-82-6
1.4 CID
80170
1.5 Molecular Formula
C11H9F3O2 (isomer)
1.6 Inchi
InChI=1S/C4H5NO3/c6-3-1-2-4(7)5(3)8/h8H,1-2H2
1.7 InChkey
NQTADLQHYWFPDB-UHFFFAOYSA-N
1.8 Canonical Smiles
C1CC(=O)N(C1=O)O
1.9 Isomers Smiles
C1CC(=O)N(C1=O)O
2. Properties
3.1 Melting point
93-95℃
3.1 Refractive index
1.599
3.1 Precise Quality
115.02700
3.1 PSA
57.61000
3.1 logP
-0.53750
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S24/25
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

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

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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

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

Response

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: 115.088g/mol
  • Molecular Formula: C11H9F3O2
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 115.026943022
  • Monoisotopic Mass: 115.026943022
  • Complexity: 126
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 57.6
  • 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: AAADcYBiMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAECAAACACBgAAAAAIQAAAIAAEQEAAAAAAAAAAgAAEAAAAAABAAgAAEAAAABCCAAAAFAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Question & Answer
  • please check out our paper we published already in 2008: Chances and pitfalls of chemical cross-linking with amine-reactive N-hydroxysuccinimide esters. Kalkhof S, Sinz A. Anal Bioanal Chem. 2008 Sep;392(1-2):305-12. doi: 10.1007/s00216-008-2231-5 Another paper on NHS ester reactivity is this: Stef...
  • In recent years, p-nitrophenyl esters of acylamino acids have been of great value in the synthesis of peptide derivatives. Other activated esters such as cyanomethyl esters have been promising, and most recently esters of N-hydroxyphthalimide4ab have been shown to be valuable intermediates. The lat...
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