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130312-02-6

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Basic Information
CAS No.: 130312-02-6
Name: 1-N-Cbz-3-pyrrolidinone
Article Data: 20
Molecular Structure:
Molecular Structure of 130312-02-6 (1-N-Cbz-3-pyrrolidinone)
Formula: C12H13NO3
Molecular Weight: 219.24
Synonyms: 1-Benzyloxycarbonyl-3-pyrrolidinone;3-Oxopyrrolidine-1-carboxylic acid benzyl ester;Benzyl 3-oxopyrrolidine-1-carboxylate;N-Benzyloxycarbonyl-3-pyrrolidinone;Phenylmethyl3-oxo-1-pyrrolidinecarboxylate;
EINECS: 200-838-9
Density: 1.255 g/cm3
Melting Point: 45-47 ºC
Boiling Point: 370.2 ºC at 760 mmHg
Flash Point: 177.7 ºC
Hazard Symbols: HarmfulXn
Risk Codes: 22-40
Safety: 23-24/25-36/37
PSA: 46.61000
LogP: 1.53590
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Chemistry


IUPAC Name: Benzyl 3-oxopyrrolidine-1-carboxylate
Molecular Formula: C12H13NO3
Molecular Weight: 219.24 g/mol
Canonical SMILES: C1CN(CC1=O)C(=O)OCC2=CC=CC=C2
InChI: InChI=1S/C12H13NO3/c14-11-6-7-13(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-5H,6-9H2
Mol File: 130312-02-6.mol
Product Categories: Pyrrole & Pyrrolidine & Pyrroline
XLogP3-AA: 1.2
H-Bond Acceptor: 3
Rotatable Bond Count: 3
Tautomer Count: 3
Exact Mass: 219.089543
MonoIsotopic Mass: 219.089543
Topological Polar Surface Area: 46.6
Heavy Atom Count: 16
Complexity: 271
Index of Refraction: 1.573
Molar Refractivity: 57.58 cm3
Molar Volume: 174.5 cm3
Polarizability: 22.82×10-24cm3
Surface Tension: 53.2 dyne/cm
Density: 1.255 g/cm3
Flash Point: 177.7 °C
Enthalpy of Vaporization: 61.71 kJ/mol
Boiling Point: 370.2 °C at 760 mmHg
Melting Point: 45-47 °C
Vapour Pressure of 1-N-Cbz-3-pyrrolidinone (CAS NO.130312-02-6): 1.13E-05 mmHg at 25 °C

Safety Profile

Hazard Codes: HarmfulXn
Risk Statements: 22-40 
R22: Harmful if swallowed. 
R40: Limited evidence of a carcinogenic effect.
Safety Statements: 23-24/25-36/37 
S23: Do not breathe vapour. 
S24/25: Avoid contact with skin and eyes. 
S36/37: Wear suitable protective clothing and gloves.
WGK Germany of 1-N-Cbz-3-pyrrolidinone (CAS NO.130312-02-6): 2

Specification

  1-N-Cbz-3-pyrrolidinone (CAS NO.130312-02-6), its Synonyms are N-Benzyloxycarbonyl-3-pyrrolidinone ; N-Cbz-3-pyrrolidinone ; 3-Oxo-1-Pyrrolidinecarboxylic acid, phenylmethyl ester ; 3-Oxo-Pyrrolidine-1-carboxylic acid benzyl ester ; 1-Z-3-Pyrrolidinone ; 1-Cbz-3-Pyrrolidinone ; 1-Carbobenzyloxy-3-pyrrolidinone .