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Home> Encyclopedia >   /  Aldehyde & Ketone & Chinone  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Other Organic Chemicals  /  Others
3-Azetidineacetonitrile, 3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-pyrazol-1-yl]-1-(ethylsulfonyl)- structure
3-Azetidineacetonitrile, 3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-pyrazol-1-yl]-1-(ethylsulfonyl)- structure

3-Azetidineacetonitrile, 3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-pyrazol-1-yl]-1-(ethylsulfonyl)-

Iupac Name:oxaldehydic acid
CAS No.:563-96-2
Molecular Weight:92.05
1. Names and Identifiers
1.1 Name
3-Azetidineacetonitrile, 3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-pyrazol-1-yl]-1-(ethylsulfonyl)-
1.2 CAS No.
563-96-2
1.3 CID
15620607
1.4 Molecular Formula
C11H12ClN3 (isomer)
1.5 Inchi
InChI=1S/C2H2O3.H2O/c3-1-2(4)5;/h1H,(H,4,5);1H2
1.6 InChkey
MOOYVEVEDVVKGD-UHFFFAOYSA-N
1.7 Canonical Smiles
C(=O)C(=O)O.O
1.8 Isomers Smiles
C(=O)C(=O)O.O
2. Properties
3.1 Melting point
49-52 °C(lit.)
3.1 Refractive index
n20/D 1.414
3.1 Vapour pressure
0.0331mmHg at 25°C
3.1 Precise Quality
74.00040
3.1 PSA
54.37000
3.1 logP
-0.73010
3. Safety and Handling
4.1 Symbol
GHS05, GHS07
4.1 Signal Word
Danger
4.1 Risk Statements
34-43-41
4.1 Safety Statements
26-36/37/39-45-37/39-24-27
4.1 Packing Group
III
4.1 Hazard Class
8
4.1 Hazard Declaration
H317-H318
4.1 RIDADR
UN 3265 8/PG 2
4.1 Caution Statement
P280-P305 + P351 + P338
4.1 WGK Germany
1
4.1 RTECS
MD4550000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H317 May cause an allergic skin reaction

H318 Causes serious eye damage

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.

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.

P310 Immediately call a POISON CENTER/doctor/\u2026

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:92.05g/mol
  • Molecular Formula:C11H12ClN3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:92.01095860
  • Monoisotopic Mass:92.01095860
  • Complexity:55.9
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:55.4
  • Heavy Atom Count:6
  • 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:2
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