Benzeneacetic acid,3-benzoyl-a-methyl-, (aS)- (22161-81-5)

The (S)-(+)-Ketoprofen, with the CAS registry number 22161-81-5, is also known as (S)-(+)-2-(3-Benzoylphenyl)propionic acid. It belongs to the product categories of Chiral Compound; Intermediates & Fine Chemicals; Pharmaceuticals. This chemical's molecular formula is C₁₆H₁₄O₃ and molecular weight is 254.28. Its IUPAC name is called (2S)-2-(3-benzoylphenyl)propanoic acid. This chemical's classification code is Drug / Therapeutic Agent. It can be used as anti-inflammatory and analgesic which is white or almost white, crystalline powder.

Physical properties of (S)-(+)-Ketoprofen: (1)ACD/LogP: 2.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.621; (4)ACD/LogD (pH 7.4): ; (5)ACD/BCF (pH 5.5): 4.93; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 46.899; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.592; (13)Molar Refractivity: 71.795 cm³; (14)Molar Volume: 212.246 cm³; (15)Surface Tension: 49.771 dyne/cm; (16)Density: 1.198 g/cm³; (17)Flash Point: 228.793 °C; (18)Enthalpy of Vaporization: 72.408 kJ/mol; (19)Boiling Point: 431.316 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C; (21)Melting Point: 75-78 °C(lit.).

When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health which at low levels can cause damage to health. It is harmful if swallowed and is irritating to eyes, respiratory system and skin. In addition, it is very toxic to aquatic organisms and it may cause long-term adverse effects in the aquatic environment. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. This material and its container must be disposed of as hazardous waste. You must avoid release it to the environment. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O
(2)Isomeric SMILES: C[C@@H](C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O
(3)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-/m0/s1
(4)InChIKey: DKYWVDODHFEZIM-NSHDSACASA-N