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2-Piperidinemethanol,1-[1-oxo-3-[4-(trifluoromethyl)phenyl]-2-propenyl]- structure
2-Piperidinemethanol,1-[1-oxo-3-[4-(trifluoromethyl)phenyl]-2-propenyl]- structure

2-Piperidinemethanol,1-[1-oxo-3-[4-(trifluoromethyl)phenyl]-2-propenyl]-

Iupac Name:(4-formylphenyl)boronic acid
CAS No.:87199-17-5
Molecular Weight:149.94
1. Names and Identifiers
1.1 Name
2-Piperidinemethanol,1-[1-oxo-3-[4-(trifluoromethyl)phenyl]-2-propenyl]-
1.2 CAS No.
87199-17-5
1.3 CID
591073
1.4 Molecular Formula
C19H23CLN2O (isomer)
1.5 Inchi
InChI=1S/C7H7BO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5,10-11H
1.6 InChkey
VXWBQOJISHAKKM-UHFFFAOYSA-N
1.7 Canonical Smiles
B(C1=CC=C(C=C1)C=O)(O)O
1.8 Isomers Smiles
B(C1=CC=C(C=C1)C=O)(O)O
2. 3D Conformer
3. Properties
3.1 Melting Point
237-242℃
4. Safety and Handling
4.1 Risk Statements
R34;R36/37/38
4.2 Safety Statements
S22;S26;S37/39;S45
4.3 Transport
UN 1759
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H317 May cause an allergic skin reaction

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.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:149.94g/mol
  • Molecular Formula:C19H23CLN2O
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:150.0488242
  • Monoisotopic Mass:150.0488242
  • Complexity:130
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:57.5
  • 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
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