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Piperazine, 3-(difluoromethyl)-1-(methylsulfonyl)-, (3S)- structure
Piperazine, 3-(difluoromethyl)-1-(methylsulfonyl)-, (3S)- structure

Piperazine, 3-(difluoromethyl)-1-(methylsulfonyl)-, (3S)-

Iupac Name:2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CAS No.:53-86-1
Molecular Weight:357.78764
1. Names and Identifiers
1.1 Name
Piperazine, 3-(difluoromethyl)-1-(methylsulfonyl)-, (3S)-
1.2 CAS No.
53-86-1
1.3 CID
3715
1.4 Molecular Formula
C27H24N2O4 (isomer)
1.5 Inchi
InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
1.6 InChkey
CGIGDMFJXJATDK-UHFFFAOYSA-N
1.7 Canonical Smiles
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O
1.8 Isomers Smiles
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O
2. 3D Conformer
3. Properties
3.1 Density
1.326±0.06 g/cm3(Predicted)
3.2 Melting Point
155-162℃
3.3 Boiling Point
327.6±42.0 °C(Predicted)
3.4 Vapour
9.89X10-11 mm Hg at 25 deg C (est)
3.5 Refractive Index
1.6800 (estimate)
4. Safety and Handling
4.1 Risk Statements
R28
4.2 Safety Statements
S28;S36/37;S45
4.3 HazardClass
6.1
4.4 Hazard Note
H300
4.5 PackingGroup
I
4.5 Transport
UN 2811
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 2

Skin sensitization, Category 1

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H300 Fatal if swallowed

H317 May cause an allergic skin reaction

H360 May damage fertility or the unborn child

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

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.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:357.78764g/mol
  • Molecular Formula:C27H24N2O4
  • XLogP3-AA:4.3
  • Exact Mass:357.076786
  • Monoisotopic Mass:357.076786
  • Complexity:506
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:68.5
  • Heavy Atom Count:25
  • 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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