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195719-48-3

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Basic Information
CAS No.: 195719-48-3
Name: 1-BENZOYL-PYRROLIDINE-2-CARBOXYLIC ACID
Article Data: 7
Molecular Structure:
Molecular Structure of 195719-48-3 (1-BENZOYL-PYRROLIDINE-2-CARBOXYLIC ACID)
Formula: C12H13NO3
Molecular Weight: 219.24
Synonyms: 1-(Phenylcarbonyl)proline;
Density: 1.296 g/cm3
Boiling Point: 428.9 °C at 760 mmHg
Flash Point: 213.2 °C
Hazard Symbols: Xi
Risk Codes:  Xi:;
">  Xi:;
Safety: 36/37
PSA: 57.61000
LogP: 1.31370
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Specification

The Proline,1-benzoyl-, with the CAS registry number of 195719-48-3, is also known as 1-(Phenylcarbonyl)proline. This chemical's molecular formula is C12H13NO3 and molecular weight is 219.24. What's more, its systematic name is 1-Benzoylproline.

Physical properties about the Proline,1-benzoyl- are: (1)ACD/LogP: -0.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.88; (4)ACD/LogD (pH 7.4): -3.49; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.599; (14)Molar Refractivity: 57.76 cm3; (15)Molar Volume: 169 cm3; (16)Surface Tension: 57.8 dyne/cm; (17)Density: 1.296 g/cm3; (18)Flash Point: 213.2 °C; (19)Enthalpy of Vaporization: 72.11 kJ/mol; (20)Boiling Point: 428.9 °C at 760 mmHg; (21)Vapour Pressure: 4.05E-08 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)C2N(C(=O)c1ccccc1)CCC2
(2) InChI: InChI=1/C12H13NO3/c14-11(9-5-2-1-3-6-9)13-8-4-7-10(13)12(15)16/h1-3,5-6,10H,4,7-8H2,(H,15,16)
(3) InChIKey: RQYKQWFHJOBBAO-UHFFFAOYAB