2-(3-benzoylphenyl)(3,3,3-2H3)propanoic acid

• ChemBase ID: 157368
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: CC(c1cccc(c1)C(=O)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C(c1cccc(c1)C(=O)c1ccccc1)C
• 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)
• InChIKey: DKYWVDODHFEZIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-benzoylphenyl)(3,3,3-^2H₃)propanoic acid
• IUPAC Traditional name: 2-(3-benzoylphenyl)(3,3,3-^2H₃)propanoic acid
• Synonyms: 2-(3-Benzoylphenyl)propionic acid-(methyl-d3); Ketoprofen-d3; 2-(3-苯甲酰苯基)丙酸-(甲基-d3); 酮洛芬-d3

Database IDs

• CAS Number: 159490-55-8
• MDL Number: MFCD08063452
• PubChem SID: 162251505
• PubChem CID: 12380743

CALCULATED PROPERTIES

• Acid pKa: 3.882609
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9908713
• LogD (pH = 7.4): 0.39084414
• Log P: 3.6133335
• Molar Refractivity: 72.5156 cm^3
• Polarizability: 28.005821 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C16D3H11O3

DETAILS

Sigma Aldrich - 32673

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC