(3E)-4-phenylbut-3-enoic acid

• ChemBase ID: 146774
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: c1ccc(cc1)/C=C/CC(=O)O
• Canonical SMILES: OC(=O)C/C=C/c1ccccc1
• InChI: InChI=1S/C10H10O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-7H,8H2,(H,11,12)/b7-4+
• InChIKey: PSCXFXNEYIHJST-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-4-phenylbut-3-enoic acid
• IUPAC Traditional name: 3-butenoic acid, 4-phenyl-
• Synonyms: 4-Phenyl-3-butenoic acid; trans-Styrylacetic acid; 4-苯基-3-丁烯酸; 反-苯乙烯乙酸

Database IDs

• CAS Number: 1914-58-5
• MDL Number: MFCD00002783
• PubChem SID: 162240966; 24849516
• PubChem CID: 5370625

CALCULATED PROPERTIES

• Acid pKa: 4.6415906
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3070755
• LogD (pH = 7.4): -0.47028926
• Log P: 2.2209098
• Molar Refractivity: 47.6842 cm^3
• Polarizability: 18.034355 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-86 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Linear Formula: C6H5CH=CHCH2CO2H

DETAILS

Sigma Aldrich - 155322

Packaging
1, 10 g in glass bottle