2,3-diphenylprop-2-enoic acid

• ChemBase ID: 111002
• Molecular Formular: C15H12O2
• Molecular Mass: 224.25458
• Monoisotopic Mass: 224.08372962
• SMILES: OC(=O)/C(=C/c1ccccc1)/c1ccccc1
• Canonical SMILES: OC(=O)/C(=C/c1ccccc1)/c1ccccc1
• InChI: InChI=1S/C15H12O2/c16-15(17)14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-11H,(H,16,17)
• InChIKey: BIDDLDNGQCUOJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diphenylprop-2-enoic acid; (2E)-2,3-diphenylprop-2-enoic acid
• IUPAC Traditional name: 2,3-diphenylprop-2-enoic acid; α-phenylcinnamic acid
• Synonyms: α-Phenylcinnamic acid; α-(Phenylmethylene)benzeneacetic acid; α-Phenyl-trans-cinnamic acid; Alpha-Phenylcinnamic acid; α-PHENYLCINNAMIC ACID; alpha-Phenylcinnamic acid; α-苯基肉桂酸

Database IDs

• CAS Number: 91-48-5
• EC Number: 202-069-4
• MDL Number: MFCD00004252
• Beilstein Number: 1911342
• Merck Index: 147281
• PubChem SID: 162103039
• PubChem CID: 700620
• Chemspider ID: 610577
• Wikipedia Title: Alpha-Phenylcinnamic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.2405453
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5237832
• LogD (pH = 7.4): 0.79871064
• Log P: 3.804174
• Molar Refractivity: 67.512 cm^3
• Polarizability: 25.871016 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Slightly soluble in water
• Apperance: White to light yellow powder
• Melting Point: 172–174 °C; 172-174°C
• Boiling Point: 224–225 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• Main Hazard: Irritant
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05217366

MP Biomedicals Rare Chemical collection