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trans-4-Phenyl-L-proline structure
trans-4-Phenyl-L-proline structure

trans-4-Phenyl-L-proline

Iupac Name:(2S,4S)-4-phenylpyrrolidine-2-carboxylic acid
CAS No.: 96314-26-0
Molecular Weight:191.23
Modify Date.: 2022-11-22 19:54
1. Names and Identifiers
1.1 Name
trans-4-Phenyl-L-proline
1.2 Synonyms

(2S,4S)-4-phenylpyrrolidine-2-carboxylic acid (2S,4S)-4-phenylpyrrolidine-2-carboxylicaci (4S)-4-Phenyl-L-proline (trans)-4-Phenyl-S-proline L-Proline, 4-phenyl-, (4S)- L-Proline, 4-phenyl-, trans- Proline, 4-phenyl- trans-4-Phenyl-L-proline TRANS-4-PHENYL-L-PROLINE(RS20013976) trans-4-Phenyl-L-proline, (2S,4S)-2-Carboxy-4-phenylpyrrolidine

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1.3 CAS No.
96314-26-0
1.4 CID
12805582
1.5 EINECS(EC#)
416-020-1
1.6 Molecular Formula
C11H13NO2 (isomer)
1.7 Inchi
InChI=1S/C11H13NO2/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/t9-,10+/m1/s1
1.8 InChIkey
JHHOFXBPLJDHOR-ZJUUUORDSA-N
1.9 Canonical Smiles
C1C(CNC1C(=O)O)C2=CC=CC=C2
1.10 Isomers Smiles
C1[C@H](CN[C@@H]1C(=O)O)C2=CC=CC=C2
2. Properties
2.1 Density
1.186
2.1 Melting point
>300 °C (decomp)
2.1 Boiling point
372.8 °C at 760 mmHg
2.1 Refractive index
1.562
2.1 Flash Point
372.8 °C at 760 mmHg
2.1 Precise Quality
191.09500
2.1 PSA
49.33000
2.1 logP
1.54550
2.1 pKa
2.25±0.40(Predicted)
3. Safety and Handling
3.1 Hazard Codes
Xn
3.1 Risk Statements
R43
3.1 Safety Statements
22-36/37
3.1 Hazard Declaration
H317
3.1 Caution Statement
P201, P202, P261, P272, P280, P281, P302+P352, P308+P313, P321, P333+P313, P363, P405, P501
3.1 Specification

The trans-4-Phenyl-L-proline ,its cas register number is 96314-26-0.It also can be called as (4S)-4-Phenyl-L-proline and the Systematic name about this chemical is 4-Phenyl-L-proline .

The trans-4-Phenyl-L-proline is a dangerous chemical, because it may cause sensitization by skin contact and it has risk of impaired fertility. In the using process, you need to wear suitable protective clothing and gloves and do not breathe dust.

Following are the chemical properties about trans-4-Phenyl-L-proline :(1)#H bond acceptors: 3 ; (2)#H bond donors: 2 ; (3)#Freely Rotating Bonds: 2 ; (4)Polar Surface Area: 29.54Å2 ; (5)Index of Refraction: 1.562 ; (6)Molar Refractivity: 52.34 cm3 ; (7)Molar Volume: 161.1 cm3 ; (8)Polarizability: 20.75x10-24cm3 ; (9)Surface Tension: 46.4 dyne/cm; (10)Enthalpy of Vaporization: 65.4 kJ/mol ; (11)Vapour Pressure: 3.22E-06 mmHg at 25°C

This chemical can be described computed from structure:
(1)SMILES: O=C(O)[C@H]2NCC(c1ccccc1)C2
(2)InChI: InChI=1/C11H13NO2/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/t9?,10-/m0/s1
(3)InChIKey: JHHOFXBPLJDHOR-AXDSSHIGBF
(4)Std. InChI: InChI=1S/C11H13NO2/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/t9?,10-/m0/s1
(5)Std. InChIKey: JHHOFXBPLJDHOR-AXDSSHIGSA-N

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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

6. Precursor and Product
7. Computational chemical data
  • Molecular Weight: 191.23g/mol
  • Molecular Formula: C11H13NO2
  • Compound Is Canonicalized: True
  • XLogP3-AA: -1
  • Exact Mass: 191.094628657
  • Monoisotopic Mass: 191.094628657
  • Complexity: 211
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 49.3
  • Heavy Atom Count: 14
  • Defined Atom Stereocenter Count: 2
  • 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: AAADccByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAQCAAADSjBmAQwCILAAgCIAiDSCAACAAAgAAAIiIGIAIgKIDKAkTGEYAAkkACYiAeY2fCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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