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4-[(S)-(4-Chlorophenyl)phenylmethyl]piperazineacetic Acid Hydrochloride structure
4-[(S)-(4-Chlorophenyl)phenylmethyl]piperazineacetic Acid Hydrochloride structure

4-[(S)-(4-Chlorophenyl)phenylmethyl]piperazineacetic Acid Hydrochloride

Iupac Name:[4-[(4-methylphenyl)methoxy]phenyl]methanol
CAS No.:201058-08-4
Molecular Weight:228.291
1. Names and Identifiers
1.1 Name
4-[(S)-(4-Chlorophenyl)phenylmethyl]piperazineacetic Acid Hydrochloride
1.2 CAS No.
201058-08-4
1.3 CID
2734007
1.4 Molecular Formula
C37H45NO10 (isomer)
1.5 Inchi
InChI=1S/C15H16O2/c1-12-2-4-14(5-3-12)11-17-15-8-6-13(10-16)7-9-15/h2-9,16H,10-11H2,1H3
1.6 InChkey
NERFNHBZJXXFGY-UHFFFAOYSA-N
1.7 Canonical Smiles
CC1=CC=C(C=C1)COC2=CC=C(C=C2)CO
1.8 Isomers Smiles
CC1=CC=C(C=C1)COC2=CC=C(C=C2)CO
2. Properties
3.1 Density
1.132±0.06 g/cm3(Predicted)
3.1 Boiling point
425.5±18.0 °C at 760 mmHg
3.1 Refractive index
1.587
3.1 Vapour pressure
1.18E-06mmHg at 25°C
3.1 Precise Quality
228.11500
3.1 PSA
29.46000
3.1 logP
3.06630
3. Safety and Handling
4.1 Risk Statements
20
4.1 Safety Statements
S24/25
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Other Information
5.0 Uses
4-[(S)-(4-Chlorophenyl)phenylmethyl]piperazineacetic Acid Hydrochloride serves as a reagent for the preparation of chiral dibenzylpyrazine derivatives for preventing and treating allergy.
6. Computational chemical data
  • Molecular Weight:228.291g/mol
  • Molecular Formula:C37H45NO10
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.9
  • Exact Mass:228.115029749
  • Monoisotopic Mass:228.115029749
  • Complexity:201
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:29.5
  • Heavy Atom Count:17
  • 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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