(2E)-4-(4-hydroxyphenyl)-4-oxobut-2-enoic acid

• ChemBase ID: 295939
• Molecular Formular: C10H8O4
• Molecular Mass: 192.16812
• Monoisotopic Mass: 192.04225874
• SMILES: c1cc(ccc1C(=O)/C=C/C(=O)O)O
• Canonical SMILES: OC(=O)/C=C/C(=O)c1ccc(cc1)O
• InChI: InChI=1S/C10H8O4/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-6,11H,(H,13,14)/b6-5+
• InChIKey: LQCBGQDCRBYBMK-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-4-(4-hydroxyphenyl)-4-oxobut-2-enoic acid
• IUPAC Traditional name: (2E)-4-(4-hydroxyphenyl)-4-oxobut-2-enoic acid
• Synonyms: 4-Hydroxybenzoylacrylic acid; 4-羟基苯酰丙烯酸

Database IDs

• CAS Number: 24849-48-7
• MDL Number: MFCD00460607
• PubChem SID: 180681470
• PubChem CID: 919716

CALCULATED PROPERTIES

• Acid pKa: 3.0946388
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.96763104
• LogD (pH = 7.4): -2.1759524
• Log P: 1.4097594
• Molar Refractivity: 50.405 cm^3
• Polarizability: 18.6666 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197-198°C

Safety Information

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

Product Information

• Purity: 97%