5-phenylpenta-2,4-dienoic acid

• ChemBase ID: 78857
• Molecular Formular: C11H10O2
• Molecular Mass: 174.1959
• Monoisotopic Mass: 174.06807956
• SMILES: OC(=O)/C=C/C=C/c1ccccc1
• Canonical SMILES: OC(=O)/C=C/C=C/c1ccccc1
• InChI: InChI=1S/C11H10O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-9H,(H,12,13)
• InChIKey: FEIQOMCWGDNMHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenylpenta-2,4-dienoic acid; (2E,4E)-5-phenylpenta-2,4-dienoic acid
• IUPAC Traditional name: 5-phenylpenta-2,4-dienoic acid; (2E,4E)-5-phenylpenta-2,4-dienoic acid
• Synonyms: 5-Phenylpenta-2,4-dienoic acid; Cinnamylideneacetic acid; 5-Phenyl-2,4-pentadienoic acid; 5-苯基-2,4-戊二烯酸

Database IDs

• CAS Number: 1552-94-9
• EC Number: 216-298-2
• MDL Number: MFCD00014018
• Beilstein Number: 2042414
• PubChem SID: 162043620
• PubChem CID: 1549512

CALCULATED PROPERTIES

• Acid pKa: 4.8315654
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.911043
• LogD (pH = 7.4): 0.13877897
• Log P: 2.663302
• Molar Refractivity: 53.3785 cm^3
• Polarizability: 19.638538 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-167°C; 163-167°C

Safety Information

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

Product Information

• Purity: 98+%
• Classification: Genuine Natural Compounds