2-[4-(6-phenylhexa-1,3,5-trien-1-yl)phenyl]acetic acid

• ChemBase ID: 156090
• Molecular Formular: C20H18O2
• Molecular Mass: 290.35572
• Monoisotopic Mass: 290.13067982
• SMILES: c1ccc(cc1)/C=C/C=C/C=C/c1ccc(cc1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1)/C=C/C=C/C=C/c1ccccc1
• InChI: InChI=1S/C20H18O2/c21-20(22)16-19-14-12-18(13-15-19)11-5-2-1-4-8-17-9-6-3-7-10-17/h1-15H,16H2,(H,21,22)
• InChIKey: LOMWYEZODYXEIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(6-phenylhexa-1,3,5-trien-1-yl)phenyl]acetic acid
• IUPAC Traditional name: [4-(6-phenylhexa-1,3,5-trien-1-yl)phenyl]acetic acid
• Synonyms: 1,6-Diphenyl-1,3,5-hexatriene-4′-acetic acid; 2-[4-(6-Phenyl-1,3,5-hexatrien-1-yl)phenyl]acetic acid

Database IDs

• CAS Number: 351009-32-0
• MDL Number: MFCD00674518
• PubChem SID: 162250228; 24866926
• PubChem CID: 5804244

CALCULATED PROPERTIES

• Acid pKa: 4.470846
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.938661
• LogD (pH = 7.4): 2.1728613
• Log P: 5.0052667
• Molar Refractivity: 93.4576 cm^3
• Polarizability: 34.640957 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF: soluble; DMSO: soluble
• Melting Point: 200-201 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: ≥97.0% (TLC)
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C20H18O2