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Name	Benzeneacetic acid,3-benzoyl-a-methyl-, (aR)-	EINECS	N/A
CAS No.	56105-81-8	Density	1.198g/cm³
PSA	54.37000	LogP	3.10570
Solubility	N/A	Melting Point	77-78 °C
Formula	C₁₆H₁₄O₃	Boiling Point	431.316 °C at 760 mmHg
Molecular Weight	254.285	Flash Point	228.793 °C
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	Benzeneaceticacid, 3-benzoyl-a-methyl-,(R)-;(-)-2-(3-Benzoylphenyl)propionic acid;(-)-3-Benzoyl-a-methylbenzeneacetic acid;(-)-Ketoprofen;(2R)-2-(3-Benzoylphenyl)propionic acid;(R)-(-)-Ketoprofen;(R)-2-(3-Benzoylphenyl)propionic acid;(R)-3-Benzoyl-a-methylphenylacetic acid;(R)-Ketoprofen;(R)-Ketoprophen;	Article Data	38

Benzeneacetic acid,3-benzoyl-a-methyl-, (aR)- Synthetic route

: C16H14O3*C17H21NO2

: 56105-81-8
R-ketoprofen

Conditions

Conditions	Yield
With hydrogenchloride In water at 10 - 35℃;	98%

: 855519-35-6
(RS)-ketoprofen vinyl ester

A: 911412-01-6
(S)-ketoprofen vinyl ester

B: 56105-81-8
R-ketoprofen

Conditions

Conditions	Yield
With immobilized Lipozyme In 1,4-dioxane; water at 25℃; for 96h; Enzymatic reaction; optical yield given as %ee;	A 90% B n/a

: 156994-73-9
(R)-2-(3-Benzoyl-phenyl)-propionic acid (R)-4,4-dimethyl-2-oxo-tetrahydro-furan-3-yl ester

: 56105-81-8
R-ketoprofen

Conditions

Conditions	Yield
With sodium carbonate In methanol; water for 2h; Ambient temperature;	85%

: 1019853-52-1
(3R)-1-phenyl-4,4-dimethyl-2-oxopyrrolidin-3-yl (αR)-2-(3-benzoylphenyl)propionate

: 56105-81-8
R-ketoprofen

Conditions

Conditions	Yield
With hydrogenchloride; acetic acid In water at 120℃; for 2.5h; optical yield given as %ee;	63%

: 22161-82-6
(+)-α-(3-benzylphenyl)propionic acid

A: 22161-81-5
S-ketoprofen

B: 66067-44-5
(3-acetylphenyl)(phenyl)methanone

C: 56105-81-8
R-ketoprofen

Conditions

Conditions	Yield
With sodium hydroxide; potassium permanganate In water for 6h; Ambient temperature; Yield given;	A n/a B 28.4% C n/a

: 57872-48-7, 81601-91-4, 81601-93-6, 47087-07-0
ketoprofen methyl ester

A: 22161-81-5
S-ketoprofen

B: 56105-81-8
R-ketoprofen

Conditions

Conditions	Yield
With sodium hydroxide In water at 40℃; for 7.55h; titrisol buffer pH 8, carboxylesterase NP; Yield given. Yields of byproduct given. Title compound not separated from byproducts;
With tris hydrochloride; S. solfataricus esterase In water at 60℃; for 32h; pH=7.0; Enzymatic reaction;

: 22071-15-4
ketoprofen

A: 22161-81-5
S-ketoprofen

B: 56105-81-8
R-ketoprofen

Conditions

Conditions	Yield
With phosphate buffer; sodium dodecyl-sulfate; vancomycin at 20℃; Product distribution; electrophoretic enantioseparations, various substrates;
EtOH, TAPS/Tris buffer, pH 7.7;
lipase from Candida rugosa In 2,2,4-trimethylpentane; acetone Product distribution / selectivity; Resolution of racemate;

: 74614-67-8
α-(3-benzoylphenyl)acrylic acid

A: 22161-81-5
S-ketoprofen

B: 56105-81-8
R-ketoprofen

Conditions

Conditions	Yield
With (-)-Diop; chloro(1,5-hexadiene)rhodium(I) dimer; hydrogen; triethylamine; benzene In ethanol under 53200 Torr; for 20h; Ambient temperature; Yield given. Title compound not separated from byproducts;
With (-)-Diop; chloro(1,5-hexadiene)rhodium(I) dimer; hydrogen; triethylamine In ethanol; benzene under 11172 - 77140 Torr; Product distribution; different solvents, without NEt3, with KOH; other object: optical yield;

: 114315-58-1
2-chloroethyl ester of 2-(3-benzoylphenyl)propionic acid

A: 22161-81-5
S-ketoprofen

B: 56105-81-8
R-ketoprofen

Conditions

Conditions	Yield
With water at 40℃; for 40h; Candida rugosa lipase, pH 5; Yield given. Yields of byproduct given. Title compound not separated from byproducts;
With Candida rugosa lipase (Lipase OF); Tween-80 In water at 30℃; for 24h; pH=2.5; Title compound not separated from byproducts;

: (R) ketoprofen glucuronide

A: 6556-12-3, 489-91-8, 528-16-5, 552-12-5, 577-46-8, 643-33-4, 2240-07-5, 6294-16-2, 10133-02-5, 18402-78-3, 18968-14-4, 21179-08-8, 23018-83-9, 33599-45-0, 33599-46-1, 46171-67-9, 46171-69-1, 46172-26-3, 70021-34-0, 71031-08-8, 104195-06-4, 106499-29-0, 124817-72-7
D-glucuronic acid

B: 56105-81-8
R-ketoprofen

Conditions

Conditions	Yield
With human serum albumin In water at 37℃; pH=7.4; Enzyme kinetics; Further Variations:; Reagents; Hydrolysis; Enzymatic reaction; isotonic 0.067 M phosphate buffer;

Benzeneacetic acid,3-benzoyl-a-methyl-, (aR)- Specification

The Benzeneacetic acid,3-benzoyl-a-methyl-, (aR)-, with CAS registry number 56105-81-8, has the systematic name of (2R)-2-(3-benzoylphenyl)propanoic acid. Besides this, it is also called (R)-2-(3-Benzoylphenyl)propionic acid. And the chemical formula of this chemical is C₁₆H₁₄O₃.

Physical properties of Benzeneacetic acid,3-benzoyl-a-methyl-, (aR)-: (1)ACD/LogP: 2.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.621; (4)ACD/BCF (pH 5.5): 4.93; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 46.899; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 54.37 Å²; (12)Index of Refraction: 1.592; (13)Molar Refractivity: 71.795 cm³; (14)Molar Volume: 212.246 cm³; (15)Polarizability: 28.462×10^-24cm³; (16)Surface Tension: 49.771 dyne/cm; (17)Density: 1.198 g/cm³; (18)Flash Point: 228.793 °C; (19)Enthalpy of Vaporization: 72.408 kJ/mol; (20)Boiling Point: 431.316 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-(3-benzoyl-phenyl)-propionic acid 2,2,2-trifluoro-ethyl ester. This reaction will need reagents Pseudomonas fluorescens MTCCB0015 cell-free extract, NaOH and solvent aq. phosphate buffer. The reaction time is 20 hour(s) with reaction temperature of 37 ℃. The yield is about 40%.

You can still convert the following datas into molecular structure:
(1)SMILES: C[C@H](c1cccc(c1)C(=O)c2ccccc2)C(=O)O
(2)InChI: InChI=1/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m1/s1
(3)InChIKey: DKYWVDODHFEZIM-LLVKDONJBL
(4)Std. InChI: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m1/s1
(5)Std. InChIKey: DKYWVDODHFEZIM-LLVKDONJSA-N

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